Crystallography Open Database

Information card for entry 4512114

Preview

Coordinates	4512114.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H14 Cl F N4 O S
Calculated formula	C21 H14 Cl F N4 O S
Title of publication	Computational Study of the Formation of Short Centrosymmetric N‒H···S Supramolecular Synthon and Related Weak Interactions in Crystalline 1,2,4-Triazoles
Authors of publication	Dey, Dhananjay; Mohan, T. P.; Vishalakshi, B.; Chopra, Deepak
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	11
Pages of publication	5881
a	9.6141 ± 0.0006 Å
b	9.9322 ± 0.0007 Å
c	22.0885 ± 0.0015 Å
α	91.263 ± 0.002°
β	91.897 ± 0.002°
γ	108.972 ± 0.002°
Cell volume	1992.3 ± 0.2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0951
Residual factor for significantly intense reflections	0.0587
Weighted residual factors for significantly intense reflections	0.1507
Weighted residual factors for all reflections included in the refinement	0.1743
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	4512114.cif
126853	2014-11-11	cif/ Updating files of 4512114, 4512115, 4512116 Original log message: Adding full bibliography for 4512114--4512116.cif.	4512114.cif
125140	2014-10-09	cif/ Adding structures of 4512114 via cif-deposit CGI script.	4512114.cif