Crystallography Open Database

Information card for entry 4334691

Preview

Coordinates	4334691.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C87 H134 Cl13 N7 Si2 Ti6
Calculated formula	C87 H134 Cl13 N7 Si2 Ti6
SMILES	c1(c(c(ccc1)C(C)C)N=[Ti]1234[Cl][Ti]567(=Nc8c(cccc8C(C)C)C(C)C)[Cl][Ti]89(=Nc%10c(C(C)C)cccc%10C(C)C)([Cl][Ti]%10%11(=Nc%12c(cccc%12C(C)C)C(C)C)([Cl][Ti]%12(=Nc%13c(cccc%13C(C)C)C(C)C)([Cl]5)([Cl][Ti](=Nc5c(cccc5C(C)C)C(C)C)([Cl]6)([Cl]%10)([Cl]8)[Cl]479%11%12)[Cl]1)[Cl]2)[Cl]3)C(C)C.c1ccccc1C.C[N+](C)([Si](C)(C)C)[Si](C)(C)C
Title of publication	Tight Encapsulation of a "Naked" Chloride in an Imidotitanium Hexanuclear Host
Authors of publication	Christian Lorber; Laure Vendier
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	4756 - 4758
a	27.196 ± 0.0011 Å
b	17.12 ± 0.0004 Å
c	26.629 ± 0.0009 Å
α	90°
β	120.892 ± 0.005°
γ	90°
Cell volume	10639.5 ± 0.8 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	6
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0581
Residual factor for significantly intense reflections	0.0415
Weighted residual factors for significantly intense reflections	0.0955
Weighted residual factors for all reflections included in the refinement	0.1071
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation probe	x-ray
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
179449 (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 4/33/46.	4334691.cif
100561	2014-02-06	cif/ Adding structures of 4334691 via cif-deposit CGI script.	4334691.cif