Crystallography Open Database

Information card for entry 4115524

Preview

Coordinates	4115524.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H19.33 N4.67 O9.33
Calculated formula	C29 H19.3333 N4.66667 O9.33333
SMILES	C(c1ccc(N(=O)=O)cc1)(c1ccc(N(=O)=O)cc1)(c1ccc(N(=O)=O)cc1)c1ccc(N(=O)=O)cc1.N(=O)(=O)c1ccccc1
Title of publication	Inclusion Compounds of Tetrakis(4-nitrophenyl)methane: C-H...O Networks, Pseudopolymorphism, and Structural Transformations
Authors of publication	Ram Thaimattam; Feng Xue; Jagarlapudi A. R. P. Sarma; Thomas C. W. Mak; Gautam R. Desiraju
Journal of publication	Journal of the American Chemical Society
Year of publication	2001
Journal volume	123
Pages of publication	4432 - 4445
a	13.055 ± 0.0018 Å
b	13.055 ± 0.0018 Å
c	22.754 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	3878 ± 1.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	86
Hermann-Mauguin space group symbol	P 42/n :2
Hall space group symbol	-P 4bc
Residual factor for all reflections	0.1339
Residual factor for significantly intense reflections	0.0565
Weighted residual factors for significantly intense reflections	0.1046
Weighted residual factors for all reflections included in the refinement	0.1451
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
178926 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/55.	4115524.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115524.cif
69079	2012-12-02	cif/ Adding structures of 4115524 via cif-deposit CGI script.	4115524.cif