Crystallography Open Database

Information card for entry 7052848

Preview

Coordinates	7052848.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H6 N2
Calculated formula	C7 H6 N2
SMILES	[nH]1ncc2ccccc12
Title of publication	The chiral structure of 1H-indazoles in the solid state: a crystallographic, vibrational circular dichroism and computational study
Authors of publication	González, J. J. L.; Ureña, F. P.; Moreno, J. R. A.; Mata, I.; Molins, E.; Claramunt, R. M.; López, C.; Alkorta, I.; Elguero, J.
Journal of publication	New Journal of Chemistry
Year of publication	2012
Journal volume	36
Journal issue	3
Pages of publication	749
a	7.4285 ± 0.0004 Å
b	5.748 ± 0.0002 Å
c	7.6305 ± 0.0004 Å
α	90°
β	118.462 ± 0.006°
γ	90°
Cell volume	286.43 ± 0.03 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0477
Residual factor for significantly intense reflections	0.0475
Weighted residual factors for significantly intense reflections	0.1297
Weighted residual factors for all reflections included in the refinement	0.1298
Goodness-of-fit parameter for all reflections included in the refinement	1.134
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180082 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/28.	7052848.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7052848.cif
37716	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 7052848 via cif-deposit CGI script.	7052848.cif