Crystallography Open Database

Information card for entry 7216474

Preview

Coordinates	7216474.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	methyl bromide
Chemical name	bromomethane
Formula	C H3 Br
Calculated formula	C H3 Br
Title of publication	Halogen∙∙∙halogen contra C−H∙∙∙halogen
Authors of publication	Podsiadło, Marcin; Olejniczak, Anna; Katrusiak, Andrzej
Journal of publication	CrystEngComm
Year of publication	2014
a	4.331 ± 0.003 Å
b	6.358 ± 0.005 Å
c	9.142 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	251.7 ± 0.3 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Ambient diffracton pressure	1500000 kPa
Number of distinct elements	3
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.02
Residual factor for significantly intense reflections	0.0139
Weighted residual factors for significantly intense reflections	0.0234
Weighted residual factors for all reflections included in the refinement	0.0243
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
180495 (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 7/21/64.	7216474.cif
116345	2014-06-10	cif/ Adding structures of 7216469, 7216470, 7216471, 7216472, 7216473, 7216474, 7216475, 7216476, 7216477 via cif-deposit CGI script.	7216474.cif