Crystallography Open Database

Information card for entry 7231776

Preview

Coordinates	7231776.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H71 B10 Cl12 N2 O0
Calculated formula	C33 H71 B10 Cl12 N2
Title of publication	Properties of perhalogenated {closo-B<sub>10</sub>} and {closo-B<sub>11</sub>} multiply charged anions and a critical comparison with {closo-B<sub>12</sub>} in the gas and the condensed phase.
Authors of publication	Warneke, Jonas; Konieczka, Szymon Z.; Hou, Gao-Lei; Aprà, Edoardo; Kerpen, Christoph; Keppner, Fabian; Schäfer, Thomas C; Deckert, Michael; Yang, Zheng; Bylaska, Eric J.; Johnson, Grant E.; Laskin, Julia; Xantheas, Sotiris S.; Wang, Xue-Bin; Finze, Maik
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2019
Journal volume	21
Journal issue	11
Pages of publication	5903 - 5915
a	12.4333 ± 0.0004 Å
b	12.6007 ± 0.0004 Å
c	19.7636 ± 0.0007 Å
α	71.573 ± 0.001°
β	75.384 ± 0.001°
γ	73.429 ± 0.001°
Cell volume	2770.42 ± 0.16 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0923
Residual factor for significantly intense reflections	0.0704
Weighted residual factors for significantly intense reflections	0.1373
Weighted residual factors for all reflections included in the refinement	0.1506
Goodness-of-fit parameter for all reflections included in the refinement	0.903
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
225331 (current)	2019-11-08	cif/ Updating files of 7231776, 7231777 Original log message: Adding full bibliography for 7231776--7231777.cif.	7231776.cif
211850	2018-11-08	cif/ Adding structures of 7231776, 7231777 via cif-deposit CGI script.	7231776.cif