Crystallography Open Database

Information card for entry 4115535

Preview

Coordinates	4115535.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H26 N4 O8
Calculated formula	C33 H26 N4 O8
SMILES	C(c1ccc(cc1)N(=O)=O)(c1ccc(cc1)N(=O)=O)(c1ccc(cc1)N(=O)=O)c1ccc(cc1)N(=O)=O.c1(c(cccc1)C)C
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	18.642 ± 0.003 Å
b	18.706 ± 0.004 Å
c	34.164 ± 0.006 Å
α	90°
β	97.36 ± 0.05°
γ	90°
Cell volume	11815 ± 4 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.2244
Residual factor for significantly intense reflections	0.0759
Weighted residual factors for significantly intense reflections	0.2183
Weighted residual factors for all reflections included in the refinement	0.2484
Goodness-of-fit parameter for all reflections included in the refinement	0.919
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.	4115535.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115535.cif
87351	2013-08-12	smi/4: Adding SMILES for purely organic compounds (no brackets) in subdir 4	4115535.cif
69090	2012-12-02	cif/ Adding structures of 4115535 via cif-deposit CGI script.	4115535.cif