Crystallography Open Database

Information card for entry 4135351

Preview

Coordinates	4135351.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H68 O3 Si3 Ti3
Calculated formula	C39 H68 O3 Si3 Ti3
SMILES	[c]12([c]3([c]4([c]5([c]1(C)[Ti]162345[CH]2#[CH]3[Ti]4578([c]9([c]4([c]5([c]7([c]89C)C)C)C)[Si](C)(C)C)(O1)[O](C)[Ti]145723([c]2([c]1([c]4([c]5([c]72C)C)C)C)[Si](C)(C)C)O6)C)C)C)[Si](C)(C)C
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	11.3762 ± 0.0003 Å
b	12.0964 ± 0.0003 Å
c	18.5162 ± 0.0005 Å
α	98.867 ± 0.001°
β	102.089 ± 0.001°
γ	113.854 ± 0.001°
Cell volume	2195.93 ± 0.1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0589
Residual factor for significantly intense reflections	0.0472
Weighted residual factors for significantly intense reflections	0.1187
Weighted residual factors for all reflections included in the refinement	0.1254
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
259519 (current)	2020-12-04	cif/ Updating files of 4135351, 4135352, 4135353, 4135354 Original log message: Adding full bibliography for 4135351--4135354.cif.	4135351.cif
259097	2020-11-12	cif/ Adding structures of 4135351 via cif-deposit CGI script.	4135351.cif