Crystallography Open Database

Information card for entry 4075213

Preview

Coordinates	4075213.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H40 B9 N3 Ti
Calculated formula	C19 H40 B9 N3 Ti
SMILES	[Ti]12345([BH]678[BH]9%101[BH]1%112[BH]2%12%10[BH]%1079[BH]796[BH]6%13%14[BH]12([BH]%12%1076)[C]4%11%13([CH]589%14)C=[N]3c1c(cccc1C(C)C)C(C)C)(N(C)C)N(C)C
Title of publication	Synthesis, Structure, and Olefin Polymerization Behavior of Constrained-Geometry Group 4 Metallacarboranes Incorporating Imido-Dicarbollyl Ligands
Authors of publication	Gao, Mingli; Tang, Yong; Xie, Meihua; Qian, Changtao; Xie, Zuowei
Journal of publication	Organometallics
Year of publication	2006
Journal volume	25
Journal issue	10
Pages of publication	2578
a	16.1284 ± 0.0016 Å
b	13.2047 ± 0.0013 Å
c	12.6393 ± 0.0013 Å
α	90°
β	91.333 ± 0.002°
γ	90°
Cell volume	2691.1 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0791
Residual factor for significantly intense reflections	0.0527
Weighted residual factors for significantly intense reflections	0.1198
Weighted residual factors for all reflections included in the refinement	0.1419
Goodness-of-fit parameter for all reflections included in the refinement	0.982
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
178641 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/52.	4075213.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4075213.cif
49120	2012-03-27	../uploads/cif-deposit/cod/cif Adding structures of 4075210, 4075211, 4075212, 4075213, 4075214, 4075215, 4075216, 4075217 via cif-deposit CGI script.	4075213.cif