Crystallography Open Database

Information card for entry 7213696

Preview

Coordinates	7213696.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H112 Br O38 P
Calculated formula	C16 H102.5 Br O38 P
Title of publication	Characterization of tetra-n-butylphosphonium bromide semiclathrate hydrate by crystal structure analysis
Authors of publication	Muromachi, Sanehiro; Takeya, Satoshi; Yamamoto, Yoshitaka; Ohmura, Ryo
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	10
Pages of publication	2056
a	21.065 ± 0.005 Å
b	12.657 ± 0.003 Å
c	11.992 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3197.3 ± 1.3 Å³
Cell temperature	100 ± 3 K
Ambient diffraction temperature	100 ± 3 K
Number of distinct elements	5
Space group number	51
Hermann-Mauguin space group symbol	P m m a
Hall space group symbol	-P 2a 2a
Residual factor for all reflections	0.0715
Residual factor for significantly intense reflections	0.0646
Weighted residual factors for significantly intense reflections	0.1858
Weighted residual factors for all reflections included in the refinement	0.1899
Goodness-of-fit parameter for all reflections included in the refinement	1.119
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
180467 (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 7/21/36.	7213696.cif
105155	2014-03-11	cif/ Adding structures of 7213696 via cif-deposit CGI script.	7213696.cif