Crystallography Open Database

Information card for entry 7210451

Preview

Coordinates	7210451.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H6 Cl N O2
Calculated formula	C8 H6 Cl N O2
SMILES	Clc1ccc(cc1)/C=C/N(=O)=O
Title of publication	A prototype device for evaporation in batch and flow chemical processes
Authors of publication	Deadman, Benjamin J.; Battilocchio, Claudio; Sliwinski, Eric; Ley, Steven V.
Journal of publication	Green Chemistry
Year of publication	2013
Journal volume	15
Journal issue	8
Pages of publication	2050
a	7.3073 ± 0.0003 Å
b	7.1368 ± 0.0003 Å
c	15.6263 ± 0.0007 Å
α	90°
β	91.452 ± 0.002°
γ	90°
Cell volume	814.66 ± 0.06 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0625
Residual factor for significantly intense reflections	0.0541
Weighted residual factors for significantly intense reflections	0.1546
Weighted residual factors for all reflections included in the refinement	0.1594
Goodness-of-fit parameter for all reflections included in the refinement	1.085
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
180435 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/04.	7210451.cif
87707	2013-08-27	cif/ Adding structures of 7210451 via cif-deposit CGI script.	7210451.cif