Crystallography Open Database

Information card for entry 7231777

Preview

Coordinates	7231777.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C67 H155 B22 Cl17 N4 O
Calculated formula	C67 H155 B22 Cl17 N4 O
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	12.1542 ± 0.0008 Å
b	20.4092 ± 0.0014 Å
c	23.6086 ± 0.0016 Å
α	65.996 ± 0.001°
β	76.12 ± 0.001°
γ	77.167 ± 0.001°
Cell volume	5142.2 ± 0.6 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	0.1099
Residual factor for significantly intense reflections	0.0688
Weighted residual factors for significantly intense reflections	0.1514
Weighted residual factors for all reflections included in the refinement	0.1635
Goodness-of-fit parameter for all reflections included in the refinement	1.146
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.	7231777.cif
211850	2018-11-08	cif/ Adding structures of 7231776, 7231777 via cif-deposit CGI script.	7231777.cif