Crystallography Open Database

Information card for entry 4332511

Preview

Coordinates	4332511.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H31 B10 Cl N2 O Ti
Calculated formula	C19 H31 B10 Cl N2 O Ti
SMILES	[Ti]123456(Cl)(OC(N(C)C)=[N]1c1ccccc1)[C]1789[BH]%10%11%12[BH]%13%14%15[BH]%16%17%18[BH]%191([BH]1%20%17[BH]%17%14%16[BH]%14%11%13[BH]%117%10[BH]8%191[BH]%20%17%14%11)[C]9%12%15%18C(C)(C)[c]12[cH]6[cH]5[cH]4[cH]31
Title of publication	Synthesis, Structural Characterization, Reactivity, and Thermal Stability of [η5:σ-Me2C(C5H4)(C2B10H10)]Ti(R)(NMe2)
Authors of publication	Wang, Hong; Wang, Yaorong; Chan, Hoi-Shan; Xie, Zuowei
Journal of publication	Inorganic Chemistry
Year of publication	2006
Journal volume	45
Journal issue	14
Pages of publication	5675 - 5683
a	14.3143 ± 0.0008 Å
b	12.6674 ± 0.0008 Å
c	14.9369 ± 0.0009 Å
α	90°
β	111.578 ± 0.001°
γ	90°
Cell volume	2518.6 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
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	0.0814
Residual factor for significantly intense reflections	0.0671
Weighted residual factors for significantly intense reflections	0.1583
Weighted residual factors for all reflections included in the refinement	0.1737
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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
179428 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/25.	4332511.cif
98355	2014-01-30	cif/ Adding structures of 4332508, 4332509, 4332510, 4332511, 4332512, 4332513, 4332514, 4332515 via cif-deposit CGI script.	4332511.cif