Crystallography Open Database

Information card for entry 4115522

Preview

Coordinates	4115522.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H24 N4 O9
Calculated formula	C29 H24 N4 O9
SMILES	C(c1ccc(cc1)N(=O)=O)(c1ccc(N(=O)=O)cc1)(c1ccc(cc1)N(=O)=O)c1ccc(N(=O)=O)cc1.O1CCCC1
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	24.365 ± 0.003 Å
b	28.629 ± 0.004 Å
c	15.257 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	10642 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	70
Hermann-Mauguin space group symbol	F d d d :2
Hall space group symbol	-F 2uv 2vw
Residual factor for all reflections	0.0881
Residual factor for significantly intense reflections	0.0689
Weighted residual factors for significantly intense reflections	0.1821
Weighted residual factors for all reflections included in the refinement	0.1969
Goodness-of-fit parameter for all reflections included in the refinement	1.163
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.	4115522.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115522.cif
69077	2012-12-02	cif/ Adding structures of 4115522 via cif-deposit CGI script.	4115522.cif