Crystallography Open Database

Information card for entry 1512147

Preview

Coordinates	1512147.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Bromine hydrate
Formula	Br38.27 H344 O172
Calculated formula	Br38.2808 H344 O172
Title of publication	Water‒Halogen Interactions in Chlorine and Bromine Clathrate Hydrates: An Example of Multidirectional Halogen Bonding
Authors of publication	Udachin, Konstantin A.; Alavi, Saman; Ripmeester, John A.
Journal of publication	The Journal of Physical Chemistry C
Year of publication	2013
Journal volume	117
Journal issue	27
Pages of publication	14176
a	23.0436 ± 0.0009 Å
b	23.0436 ± 0.0009 Å
c	12.0745 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	6411.7 ± 0.5 Å³
Cell temperature	173 ± 0.1 K
Ambient diffraction temperature	173 ± 0.1 K
Number of distinct elements	3
Space group number	136
Hermann-Mauguin space group symbol	P 42/m n m
Hall space group symbol	-P 4n 2n
Residual factor for all reflections	0.0631
Residual factor for significantly intense reflections	0.0384
Weighted residual factors for significantly intense reflections	0.074
Weighted residual factors for all reflections included in the refinement	0.0831
Goodness-of-fit parameter for all reflections included in the refinement	1.167
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1512147.cif
87861	2013-08-27	cif/ Adding structures of 1512147 via cif-deposit CGI script.	1512147.cif