Crystallography Open Database

Information card for entry 7110638

Preview

Coordinates	7110638.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H57 N O3 Ti3
Calculated formula	C44 H57 N O3 Ti3
SMILES	[Ti]1234567(O[Ti]89%10%11(O[Ti]%12%13%14%151(N2c1ccccc1)(O4)[c]1([c]%12([c]%13([c]%15([c]%141C)C)C)C)C)([c]1([c]8([c]9([c]%11([c]%101C)C)C)C)C)/C=C/c1ccccc1)[c]1([c]5([c]6([c]7([c]31C)C)C)C)C
Title of publication	Photochemical incorporation of N-benzylidene(phenyl)amine into the complex [{Ti(η5-C5Me5)(η-O)}3(μ3-CH)] as a model of the titanium oxide surface†
Authors of publication	Gómez-Sal, Pilar; Martín, Avelino; Mena, Miguel; del Carmen Morales, María; Santamaría, Cristina
Journal of publication	Chemical Communications
Year of publication	1999
Journal issue	18
Pages of publication	1839
a	11.486 ± 0.001 Å
b	12.559 ± 0.001 Å
c	16.049 ± 0.001 Å
α	87.64 ± 0.01°
β	89.82 ± 0.01°
γ	82.87 ± 0.01°
Cell volume	2295.3 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1143
Residual factor for significantly intense reflections	0.0769
Weighted residual factors for significantly intense reflections	0.2511
Weighted residual factors for all reflections included in the refinement	0.2807
Goodness-of-fit parameter for all reflections included in the refinement	1.076
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
180220 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/06.	7110638.cif
95580	2014-01-28	cif/ Adding structures of 7110638 via cif-deposit CGI script.	7110638.cif