Crystallography Open Database

Information card for entry 7018936

Preview

Coordinates	7018936.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H26 B9 I N2 O2 S
Calculated formula	C12 H26 B9 I N2 O2 S
SMILES	I[B]123[CH]45[CH]67[BH]89%10[BH]%11%12%13[BH]468[BH]15%11[BH]12%12[BH]29%13[BH2]31[B]7%102(Sc1ccc(N(=O)=O)cc1).[N+](C)(C)(C)C
Title of publication	Electrophilic substitution of the nido-dicarbaborate anion 7,8-nido-C2B9H12− with sulfenyl chlorides
Authors of publication	Frank, René; Grell, Toni; Hiller, Markus; Hey-Hawkins, Evamarie
Journal of publication	Dalton Transactions
Year of publication	2012
Journal volume	41
Journal issue	20
Pages of publication	6155
a	9.778 ± 0.0004 Å
b	12.8059 ± 0.0005 Å
c	17.2117 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	2155.18 ± 0.14 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130.1 K
Number of distinct elements	7
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	0.0831
Residual factor for significantly intense reflections	0.0484
Weighted residual factors for significantly intense reflections	0.0563
Weighted residual factors for all reflections included in the refinement	0.0637
Goodness-of-fit parameter for all reflections included in the refinement	0.97
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
179893 (current)	2016-03-25	cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/89.	7018936.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7018936.cif
56000	2012-05-08	cif/ Adding structures of 7018935, 7018936, 7018937 via cif-deposit CGI script.	7018936.cif