Crystallography Open Database

Information card for entry 1564112

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Coordinates	1564112.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H42 B6 O2 Ru2
Calculated formula	C20 H42 B6 O2 Ru2
SMILES	[Ru]123456789([c]%10([c]1([c]2([c]3([c]4%10C)C)C)C)C)[BH]12([BH]34([Ru]%10%11%12%13%14%15%16([c]%17([c]%10([c]%11([c]%12([c]%13%17C)C)C)C)C)([B]513(O)[B]16%14(O)[BH]37([BH]%151([H]3)[H]%16)[H]9)[H]4)[H]2)[H]8
Title of publication	Chemistry of bimetallic hexaborane(10) analogues: A combined experimental and theoretical study
Authors of publication	Prakash, Rini; Nanda Pradhan, Alaka; Ghosh, Sundargopal
Journal of publication	Inorganica Chimica Acta
Year of publication	2020
Journal volume	512
Pages of publication	119898
a	14.1963 ± 0.0009 Å
b	13.9701 ± 0.0009 Å
c	25.9354 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	5143.6 ± 0.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0971
Residual factor for significantly intense reflections	0.078
Weighted residual factors for significantly intense reflections	0.1151
Weighted residual factors for all reflections included in the refinement	0.1209
Goodness-of-fit parameter for all reflections included in the refinement	1.225
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
267488 (current)	2021-07-13	cif/ Adding structures of 1564112, 1564113 via cif-deposit CGI script.	1564112.cif