Crystallography Open Database

Information card for entry 4349185

Preview

Coordinates	4349185.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H31 B8 N
Calculated formula	C10 H31 B8 N
SMILES	[NH+](CC)(CC)CC.[C]12([C]34([BH]567[H][BH]85[BH]59[BH]%101[BH]1%119[BH]685[BH]371[BH]24%10%11)C)C
Title of publication	Prototropic μ-H<sup>8,9</sup> and μ-H<sup>9,10</sup> Tautomers Derived from the [nido-5,6-C<sub>2</sub>B<sub>8</sub>H<sub>11</sub>]<sup>-</sup> Anion.
Authors of publication	Tok, Oleg L.; Růžičková, Zdenka; Růžička, Aleš; Hnyk, Drahomír; Štíbr, Bohumil
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	20
Pages of publication	10122 - 10124
a	7.449 ± 0.0008 Å
b	7.891 ± 0.0011 Å
c	14.826 ± 0.0017 Å
α	88.895 ± 0.012°
β	82.014 ± 0.01°
γ	75.824 ± 0.009°
Cell volume	836.64 ± 0.18 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1261
Residual factor for significantly intense reflections	0.0777
Weighted residual factors for significantly intense reflections	0.1662
Weighted residual factors for all reflections included in the refinement	0.1994
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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
233681 (current)	2019-11-23	cif/ Adding structures of 4349185 via cif-deposit CGI script.	4349185.cif