Crystallography Open Database

Information card for entry 4302038

4302037 << 4302038 >> 4302039

Preview

Coordinates	4302038.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H25 I3 N2 Zn
Calculated formula	C24 H25 I3 N2 Zn
SMILES	I[Zn](I)(I)[N]1(CC#CC=CC#CC[NH+](CC1)Cc1ccccc1)Cc1ccccc1
Title of publication	Structure Modulated Electronic Contributions to Metalloenediyne Reactivity: Synthesis and Thermal Bergman Cyclization of MLX2 Compounds
Authors of publication	Sibaprasad Bhattacharyya; Aurora E. Clark; Maren Pink; Jeffrey M. Zaleski
Journal of publication	Inorganic Chemistry
Year of publication	2009
Journal volume	48
Pages of publication	3916 - 3925
a	24.3082 ± 0.001 Å
b	13.9342 ± 0.0006 Å
c	17.2305 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	5836.2 ± 0.4 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.0376
Residual factor for significantly intense reflections	0.0257
Weighted residual factors for significantly intense reflections	0.0545
Weighted residual factors for all reflections included in the refinement	0.0571
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
179058 (current)	2016-03-22	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/20.	4302038.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4302038.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4302038.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' ) &	4302038.cif
1054	2010-03-28	cif/4/ Adding data extracted in Inorg-Chem-2009_01-10/ processing.	4302038.cif