Crystallography Open Database

Information card for entry 1564113

Preview

Coordinates	1564113.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H16 B4 Mn2 O7
Calculated formula	C10 H16 B4 Mn2 O7
SMILES	[Mn]1234(C#[O])(C#[O])(C#[O])[BH]56([BH]78([Mn]9%10(C#[O])(C#[O])([BH]1([B]2579[O]1CCCC1)([H]%10)[H]3)(C#[O])[H]8)[H]6)[H]4
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	6.9948 ± 0.0003 Å
b	12.8459 ± 0.0006 Å
c	19.5395 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	1755.71 ± 0.14 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0679
Residual factor for significantly intense reflections	0.0397
Weighted residual factors for significantly intense reflections	0.0674
Weighted residual factors for all reflections included in the refinement	0.0781
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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.	1564113.cif