Crystallography Open Database

Information card for entry 7715131

Preview

Coordinates	7715131.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H71 K N4 O6 Ti3
Calculated formula	C50 H71 K N4 O6 Ti3
SMILES	[c]12([c]3([c]4([c]5([c]1(C)[Ti]162345N2[Ti]34578([c]9([c]7([c]5([c]4([c]39C)C)C)C)C)[NH]1[K]134579([N]6[Ti]6%10%11%122([c]2([c]6([c]%10([c]%11([c]%122C)C)C)C)C)[NH]81)[O]1CC[O]3CC[O]4c2c(cccc2)[O]5CC[O]7CC[O]9c2c1cccc2)C)C)C)C
Title of publication	Studies on the chemical reduction of polynuclear titanium(IV) nitrido complexes.
Authors of publication	Caballo, Jorge; Calvo-Molina, Adrián; Claramonte, Sergio; Greño, Maider; Pérez-Redondo, Adrián; Yélamos, Carlos
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2024
Journal volume	53
Journal issue	10
Pages of publication	4844 - 4855
a	18.2079 ± 0.0014 Å
b	12.3893 ± 0.0017 Å
c	22.664 ± 0.002 Å
α	90°
β	102.425 ± 0.006°
γ	90°
Cell volume	4992.9 ± 0.9 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
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	0.1168
Residual factor for significantly intense reflections	0.0553
Weighted residual factors for significantly intense reflections	0.1013
Weighted residual factors for all reflections included in the refinement	0.1295
Goodness-of-fit parameter for all reflections included in the refinement	1.097
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
290921 (current)	2024-04-05	cif/ Updating files of 7715128, 7715129, 7715130, 7715131 Original log message: Adding full bibliography for 7715128--7715131.cif.	7715131.cif
289760	2024-02-09	cif/ Adding structures of 7715128, 7715129, 7715130, 7715131 via cif-deposit CGI script.	7715131.cif