Crystallography Open Database

Information card for entry 4069961

Preview

Coordinates	4069961.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C92 H100 B18 Hf2 N2 P4
Calculated formula	C92 H100 B18 Hf2 N2 P4
SMILES	N(=P(c1ccccc1)(c1ccccc1)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Hf]123456789%10[C]%11%12(C(C)(C)[c]%132[cH]3[cH]4[cH]5[cH]6%13)[BH]2347[CH]51[BH]168[BH]789[BH]9%10%11[BH]%10%122[BH]2%113[BH]451[BH]672[BH]89%10%11
Title of publication	Metallacarboranes Incorporating anarachno-η6-C2B9Ligand
Authors of publication	Sit, Mei-Mei; Chan, Hoi-Shan; Xie, Zuowei
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	20
Pages of publication	5998
a	17.0654 ± 0.0007 Å
b	17.988 ± 0.0007 Å
c	28.0172 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	8600.5 ± 0.6 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	6
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0515
Residual factor for significantly intense reflections	0.036
Weighted residual factors for significantly intense reflections	0.0679
Weighted residual factors for all reflections included in the refinement	0.0735
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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
178588 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/99.	4069961.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4069961.cif
40533	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4069960, 4069961 via cif-deposit CGI script.	4069961.cif