Crystallography Open Database

Information card for entry 4512120

Preview

Coordinates	4512120.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H33 N9 O12
Calculated formula	C42 H33 N9 O12
SMILES	O=N(=O)c1cc(N(=O)=O)ccc1.O=N(=O)c1cc(N(=O)=O)ccc1.O=N(=O)c1cc(N(=O)=O)ccc1.Nc1ccc(c2cc(cc(c2)c2ccc(N)cc2)c2ccc(N)cc2)cc1
Title of publication	Containment of Polynitroaromatic Compounds in a Hydrogen Bonded Triarylbenzene Host
Authors of publication	Vishnoi, Pratap; Walawalkar, Mrinalini G.; Murugavel, Ramaswamy
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	11
Pages of publication	5668
a	7.431 ± 0.014 Å
b	12.83 ± 0.04 Å
c	20.81 ± 0.07 Å
α	88.87 ± 0.15°
β	79.84 ± 0.13°
γ	88.35 ± 0.11°
Cell volume	1952 ± 10 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0806
Residual factor for significantly intense reflections	0.0609
Weighted residual factors for significantly intense reflections	0.1309
Weighted residual factors for all reflections included in the refinement	0.1436
Goodness-of-fit parameter for all reflections included in the refinement	1.12
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179668 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/21.	4512120.cif
126833	2014-11-11	cif/ Updating files of 4512117, 4512118, 4512119, 4512120 Original log message: Adding full bibliography for 4512117--4512120.cif.	4512120.cif
125143	2014-10-09	cif/ Adding structures of 4512117, 4512118, 4512119, 4512120 via cif-deposit CGI script.	4512120.cif