Crystallography Open Database

Information card for entry 1540383

Preview

Coordinates	1540383.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	L1TiNi
Formula	C43 H68 N4 Ni O P3 Ti
Calculated formula	C43 H68 N4 Ni O P3 Ti
SMILES	[Ni]123[P](CN4c5c([N]67c8ccccc8N(C[P]1(C(C)C)C(C)C)[Ti]347N(c1c6cccc1)C[P]2(C(C)C)C(C)C)cccc5)(C(C)C)C(C)C.O1CCCC1
Title of publication	Configuring Bonds between First-Row Transition Metals.
Authors of publication	Eisenhart, Reed J.; Clouston, Laura J.; Lu, Connie C.
Journal of publication	Accounts of chemical research
Year of publication	2015
Journal volume	48
Journal issue	11
Pages of publication	2885 - 2894
a	12.5471 ± 0.0003 Å
b	14.0969 ± 0.0004 Å
c	24.6228 ± 0.0007 Å
α	91.787 ± 0.001°
β	98.742 ± 0.001°
γ	94.687 ± 0.001°
Cell volume	4286 ± 0.2 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0812
Residual factor for significantly intense reflections	0.0566
Weighted residual factors for significantly intense reflections	0.1324
Weighted residual factors for all reflections included in the refinement	0.1473
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
214153 (current)	2019-03-18	cif/1 Fixing Z values and formulae	1540383.cif
170775	2015-12-06	cif/ Updating files of 1540381, 1540382, 1540383, 1540384, 1540385, 1540386 Original log message: Adding full bibliography for 1540381--1540386.cif.	1540383.cif
169676	2015-10-23	cif/ Adding structures of 1540382, 1540383, 1540384, 1540385, 1540386 via cif-deposit CGI script.	1540383.cif