Crystallography Open Database

Information card for entry 2240308

Preview

Coordinates	2240308.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Isoquinoline113-chloro-2-nitrobenzoic acid (1/1)
Formula	C16 H11 Cl N2 O4
Calculated formula	C16 H11 Cl N2 O4
Title of publication	Crystal structures of isoquinoline‒3-chloro-2-nitrobenzoic acid (1/1) and isoquinolinium 4-chloro-2-nitrobenzoate
Authors of publication	Gotoh, Kazuma; Ishida, Hiroyuki
Journal of publication	Acta Crystallographica Section E
Year of publication	2015
Journal volume	71
Journal issue	1
Pages of publication	31 - 34
a	6.93986 ± 0.00015 Å
b	7.6629 ± 0.0005 Å
c	13.9475 ± 0.0005 Å
α	83.945 ± 0.003°
β	87.6039 ± 0.0016°
γ	85.117 ± 0.004°
Cell volume	734.5 ± 0.06 Å³
Cell temperature	190 K
Ambient diffraction temperature	190 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0398
Residual factor for significantly intense reflections	0.0337
Weighted residual factors for significantly intense reflections	0.0925
Weighted residual factors for all reflections included in the refinement	0.0977
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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
176809 (current)	2016-02-21	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2.	2240308.cif
128740	2014-12-14	cif/ hkl/ Adding structures of 2240308, 2240309 via cif-deposit CGI script.	2240308.cif