Crystallography Open Database

Information card for entry 4505323

Preview

Coordinates	4505323.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C128 H124 N12 O18
Calculated formula	C128 H88 N12 O18
Title of publication	Symmetry Mismatching as a Tool in the Synthesis of Complex Supramolecular Solids with Multiple Cavities
Authors of publication	Ma, Bao-Qing; Coppens, Philip
Journal of publication	Crystal Growth & Design
Year of publication	2004
Journal volume	4
Journal issue	2
Pages of publication	211
a	39.852 ± 0.004 Å
b	38.196 ± 0.004 Å
c	15.095 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	22977 ± 5 Å³
Cell temperature	90 ± 1 K
Ambient diffraction temperature	90 ± 1 K
Number of distinct elements	4
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.3401
Residual factor for significantly intense reflections	0.1465
Weighted residual factors for significantly intense reflections	0.3878
Weighted residual factors for all reflections included in the refinement	0.4787
Goodness-of-fit parameter for all reflections included in the refinement	1.171
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
179588 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/53.	4505323.cif
134573	2015-04-01	cod/ (robertas@burundukas) The 'cif_fix_values' script was applied on the CIF files, which had notes in the COD database's table 'validations' generated by the 'cif_validate' validator about misspelling of the enumerable values of the data item '_symmetry_cell_setting'. There was used the option '--fix-only-misspelled'. And there were used 'cif_filter' later in the pipe. Read the log for more details. There were 595 distinct CIF files which had messages from validator. The 'cif_fix_values' script generated 417 messages about corrected misspelled values of enumerators to the log file. Some messages were generated by 'cif_filter' and some changes by the 'cif_filter' were done without messaging to the log file. The 'cif_fix_value' script corrected the enumerators of all data items presented in the file for the replacement of the misspelled values.	4505323.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4505323.cif
51385	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 4505322, 4505323 via cif-deposit CGI script.	4505323.cif