Crystallography Open Database

Information card for entry 7058812

Preview

Coordinates	7058812.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H45 N3 O
Calculated formula	C35 H45 N3 O
Title of publication	Reactivities of zero-valent group 10 complexes toward organic isocyanates: synthesis of metallacycles containing dimeric isocyanate units, isocyanate cyclotrimerization, and computational chemistry
Authors of publication	Han, Young-Sung; Jung, Kang-Yeoun; Kim, Yong-Joo; Baeck, Kyoung Koo; Lee, Gang Min; Lee, Soon W.
Journal of publication	New Journal of Chemistry
Year of publication	2019
Journal volume	43
Journal issue	39
Pages of publication	15614
a	11.8921 ± 0.0013 Å
b	22.114 ± 0.003 Å
c	13.2761 ± 0.0015 Å
α	90°
β	115.138 ± 0.005°
γ	90°
Cell volume	3160.7 ± 0.7 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	4
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	0.1151
Residual factor for significantly intense reflections	0.0549
Weighted residual factors for significantly intense reflections	0.1135
Weighted residual factors for all reflections included in the refinement	0.138
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
224785 (current)	2019-11-08	cif/ Updating files of 7058812, 7058813, 7058814, 7058815, 7058816 Original log message: Adding full bibliography for 7058812--7058816.cif.	7058812.cif
218117	2019-09-10	cif/ Adding structures of 7058812, 7058813, 7058814, 7058815, 7058816 via cif-deposit CGI script.	7058812.cif