Crystallography Open Database

Information card for entry 4135354

Preview

Coordinates	4135354.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H70 O5 Si3 Ti3
Calculated formula	C41 H70 O5 Si3 Ti3
Title of publication	Hydrodeoxygenative Cyclotetramerization of Carbon Monoxide by a Trinuclear Titanium Polyhydride Complex.
Authors of publication	Hu, Shaowei; Shima, Takanori; Hou, Zhaomin
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
Journal volume	142
Journal issue	47
Pages of publication	19889 - 19894
a	20.8973 ± 0.0011 Å
b	11.6751 ± 0.0006 Å
c	19.2927 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	4707 ± 0.4 Å³
Cell temperature	173.15 K
Ambient diffraction temperature	173.15 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0613
Residual factor for significantly intense reflections	0.0587
Weighted residual factors for significantly intense reflections	0.1585
Weighted residual factors for all reflections included in the refinement	0.1611
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
259519 (current)	2020-12-04	cif/ Updating files of 4135351, 4135352, 4135353, 4135354 Original log message: Adding full bibliography for 4135351--4135354.cif.	4135354.cif
259100	2020-11-12	cif/ Adding structures of 4135354 via cif-deposit CGI script.	4135354.cif