Crystallography Open Database

Information card for entry 7021590

Preview

Coordinates	7021590.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H43 B10 O P S2
Calculated formula	C29 H43 B10 O P S2
SMILES	P(=S)([C]1234[BH]567[BH]891[BH]1%102[BH]2%113[BH]3%12%13[BH]%145([BH]568[BH]691[BH]%1023[BH]%12%1456)[C]47%11%13SCc1c(O)c(cc(c1)C(C)(C)C)C(C)(C)C)(c1ccccc1)c1ccccc1
Title of publication	Ethylene polymerization by new chromium catalysts based on carborane [SSO] ligands.
Authors of publication	Hu, Ping; Qiao, Ya-Lin; Li, Zhen-Hua; Wang, Jian-Qiang; Jin, Guo-Xin
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2013
Journal volume	42
Journal issue	25
Pages of publication	9089 - 9095
a	12.437 ± 0.003 Å
b	15.925 ± 0.004 Å
c	17.87 ± 0.004 Å
α	90°
β	101.657 ± 0.004°
γ	90°
Cell volume	3466.3 ± 1.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1313
Residual factor for significantly intense reflections	0.0541
Weighted residual factors for significantly intense reflections	0.1305
Weighted residual factors for all reflections included in the refinement	0.1616
Goodness-of-fit parameter for all reflections included in the refinement	0.98
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
179920 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/15.	7021590.cif
87130	2013-07-14	cif/ Adding structures of 7021590 via cif-deposit CGI script.	7021590.cif