Crystallography Open Database

Information card for entry 4325008

Preview

Coordinates	4325008.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H32 B10 Cl2 N2 O2
Calculated formula	C22 H32 B10 Cl2 N2 O2
SMILES	ClC[C@@H](NC(=O)[C]1234[BH]567[BH]891[BH]1%104[BH]4%113[BH]326[BH]265[BH]543[BH]342[BH]81([BH]%10%1153)[C]7964C(=O)N[C@H](CCl)Cc1ccccc1)Cc1ccccc1
Title of publication	m-Carborane-Based Chiral NBN Pincer-Metal Complexes: Synthesis, Structure, and Application in Asymmetric Catalysis
Authors of publication	Mohamed E. El-Zaria; Hidekazu Arii; Hiroyuki Nakamura
Journal of publication	Inorganic Chemistry
Year of publication	2011
Journal volume	50
Pages of publication	4149 - 4161
a	9.7591 ± 0.001 Å
b	10.1277 ± 0.001 Å
c	15.0464 ± 0.0015 Å
α	94.212 ± 0.001°
β	102.301 ± 0.001°
γ	94.304 ± 0.001°
Cell volume	1442.8 ± 0.3 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	6
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0635
Residual factor for significantly intense reflections	0.0601
Weighted residual factors for significantly intense reflections	0.1692
Weighted residual factors for all reflections included in the refinement	0.1736
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
179353 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/50.	4325008.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4325008.cif
43459	2012-03-14	../uploads/cif-deposit/cod/cif Adding structures of 4325008 via cif-deposit CGI script.	4325008.cif