Crystallography Open Database

Information card for entry 5000297

Preview

Coordinates	5000297.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Common name	MSC01007
Formula	C48 H50 B2 F8 N4
Calculated formula	C48 H50 B2 F8 N4
Title of publication	Macrocyclic Metalloenediynes of Cu(II) and Zn(II): A Thermal Reactivity Comparison
Authors of publication	Tilak Chandra; Maren Pink; Jeffrey M. Zaleski
Journal of publication	Inorganic Chemistry
Year of publication	2001
Journal volume	40
Pages of publication	5878 - 5885
a	9.0324 ± 0.0007 Å
b	10.5874 ± 0.0008 Å
c	12.5495 ± 0.001 Å
α	93.64 ± 0.002°
β	106.299 ± 0.002°
γ	110.788 ± 0.002°
Cell volume	1058.95 ± 0.14 Å³
Cell temperature	115 ± 2 K
Ambient diffraction temperature	115 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0915
Residual factor for significantly intense reflections	0.0469
Weighted residual factors for significantly intense reflections	0.1044
Weighted residual factors for all reflections included in the refinement	0.1229
Goodness-of-fit parameter for all reflections included in the refinement	0.972
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301844 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 5/ Each referenced PubChem compound corresponds to the full crystal structure.	5000297.cif
277867	2022-09-15	cif/ Added space group information derived from the space group operation list using the 'cif_filter' program.	5000297.cif
277866	2022-09-15	cif/ Reordered data items using the 'cif_filter' program to ensure that future changes to the file result in a minimal number of modified lines.	5000297.cif
120070	2014-07-11	cif/ (saulius@koala.ibt.lt) Adding DOIs for structures in ranges 5, 6 and 8.	5000297.cif
62033	2012-07-06	smi/7 Adding SMILES for misc. B-containing compounds	5000297.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	5000297.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	5000297.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	5000297.cif
197	2008-03-02	23 files corrected.	5000297.cif
19	2008-01-26	Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif \| xargs perl -i -pe 's/\r\n/\n/'	5000297.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	5000297.cif
13	2008-01-13	Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory.	5000297.cif
1	2007-11-30	Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29)	5000297.cif