Crystallography Open Database

Information card for entry 4124130

Preview

Coordinates	4124130.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C70 H114 K N5 O8 P2 Ti
Calculated formula	C70 H114 K N5 O8 P2 Ti
Title of publication	Mononuclear and Terminally Bound Titanium Nitrides.
Authors of publication	Carroll, Maria E.; Pinter, Balazs; Carroll, Patrick J.; Mindiola, Daniel J.
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	28
Pages of publication	8884 - 8887
a	25.3813 ± 0.001 Å
b	12.6995 ± 0.0005 Å
c	25.1244 ± 0.0009 Å
α	90°
β	116.765 ± 0.002°
γ	90°
Cell volume	7230.7 ± 0.5 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	7
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	0.1028
Residual factor for significantly intense reflections	0.053
Weighted residual factors for significantly intense reflections	0.1229
Weighted residual factors for all reflections included in the refinement	0.1486
Goodness-of-fit parameter for all reflections included in the refinement	1.005
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	4124130.cif
152859	2015-08-05	cif/ Updating files of 4124129, 4124130, 4124131, 4124132, 4124133 Original log message: Adding full bibliography for 4124129--4124133.cif.	4124130.cif
152050	2015-07-15	cif/ Adding structures of 4124130 via cif-deposit CGI script.	4124130.cif