Crystallography Open Database

Information card for entry 2105986

Preview

Coordinates	2105986.cif
Original IUCr paper	HTML

Structure parameters

Formula	C10.98 H7 Br0.02 Cl N3.98 O2
Calculated formula	C10.98 H7 Br0.02 Cl N3.98 O2
Title of publication	Isomorphism and solid solution as shown by an accurate high-resolution diffraction experiment
Authors of publication	Poulain, Agnieszka; Kubicki, Maciej; Lecomte, Claude
Journal of publication	Acta Crystallographica Section B
Year of publication	2014
Journal volume	70
Journal issue	6
Pages of publication	973 - 982
a	9.3618 ± 0.0002 Å
b	9.6497 ± 0.0002 Å
c	12.9909 ± 0.0002 Å
α	90°
β	105.428 ± 0.002°
γ	90°
Cell volume	1131.29 ± 0.04 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
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	0.021
Residual factor for significantly intense reflections	0.0209
Weighted residual factors for significantly intense reflections	0.0217
Weighted residual factors for all reflections included in the refinement	0.0217
Goodness-of-fit parameter for all reflections included in the refinement	1.122
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176768 (current)	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10.	2105986.cif
128030	2014-12-02	cif/ hkl/ Adding structures of 2105986 via cif-deposit CGI script.	2105986.cif