Crystallography Open Database

Information card for entry 8103369

Preview

Coordinates	8103369.cif

Structure parameters

Formula	C64 H52 N16 Na4 O20
Calculated formula	C64 H52 N16 Na4 O20
Title of publication	Crystal structure of methanol[m-N-(5-phenyl-1,3,4-oxadiazol-2-yl)-4-nitrobenzamide-k2N1,O1:kN2]sodium, Na(CH4O)(C15H9N4O4)
Authors of publication	Hui Gao; Chen Xu; Lu-Meng Duan; Zhi-Qiang Wang; Yao-Ting Fan
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2012
Journal volume	227
Journal issue	2
Pages of publication	189
a	15.6635 ± 0.0002 Å
b	15.6635 ± 0.0002 Å
c	27.1833 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	6669.29 ± 0.19 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	88
Hermann-Mauguin space group symbol	I 41/a :2
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.0564
Residual factor for significantly intense reflections	0.0399
Weighted residual factors for significantly intense reflections	0.0968
Weighted residual factors for all reflections included in the refinement	0.1057
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
291193 (current)	2024-04-15	cif/8: Fixing Z values and formulae	8103369.cif
211175	2018-09-26	cif/ Removing _chemical_name_systematic and _chemical_name_common data items with placeholder values from 513 entries in range 8.	8103369.cif
176728	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8103369.cif
62130	2012-07-07	cif/ Adding structures of 8103369 via cif-deposit CGI script.	8103369.cif