Crystallography Open Database

Information card for entry 4508129

Preview

Coordinates	4508129.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H5 Cl3 N2 O
Calculated formula	C9 H5 Cl3 N2 O
SMILES	ClC(Cl)(Cl)c1[nH]c(=O)c2ccccc2n1
Title of publication	Intermolecular Interactions of Trichloromethyl Group in the Crystal State, the Case of 2-Trichloromethyl-3H-4-quinazoline Polymorphs and 1-Methyl-2-trichloroacetylpyrrole‒Hirshfeld Surface Analysis of Chlorine Halogen Bonding
Authors of publication	Rybarczyk-Pirek, Agnieszka J.; Chęcińska, Lilianna; Małecka, Magdalena; Wojtulewski, Sławomir
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	9
Pages of publication	3913
a	5.9421 ± 0.0012 Å
b	17.846 ± 0.004 Å
c	19.075 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	2022.8 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0343
Residual factor for significantly intense reflections	0.0294
Weighted residual factors for significantly intense reflections	0.0737
Weighted residual factors for all reflections included in the refinement	0.0764
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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
179617 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/81.	4508129.cif
88830	2013-10-09	cif/ Adding structures of 4508129, 4508130, 4508131 via cif-deposit CGI script.	4508129.cif