Crystallography Open Database

Information card for entry 4135353

Preview

Coordinates	4135353.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H73 N O5 Si3 Ti3
Calculated formula	C46 H73 N O5 Si3 Ti3
SMILES	C[Si](C)(C)[c]12[c]3([c]4([c]5([c]1(C)[Ti]162345O[Ti]234578([c]9([c]2([c]3([c]4([c]59C)C)C)C)[Si](C)(C)C)[CH]2C(=C([CH]7=2)O[Ti]2345([c]7([c]2([c]3([c]4([c]57C)C)C)C)[Si](C)(C)C)([O]8C)O1)O6)C)C)C.c1ccccn1
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	8.7584 ± 0.0015 Å
b	14.858 ± 0.002 Å
c	20.54 ± 0.004 Å
α	70.651 ± 0.005°
β	86.515 ± 0.006°
γ	78.122 ± 0.006°
Cell volume	2467.9 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.14
Residual factor for significantly intense reflections	0.0608
Weighted residual factors for significantly intense reflections	0.1069
Weighted residual factors for all reflections included in the refinement	0.1305
Goodness-of-fit parameter for all reflections included in the refinement	1.003
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
302047 (current)	2025-09-07	cif/4: Fixing Z values and formulae	4135353.cif
259519	2020-12-04	cif/ Updating files of 4135351, 4135352, 4135353, 4135354 Original log message: Adding full bibliography for 4135351--4135354.cif.	4135353.cif
259099	2020-11-12	cif/ Adding structures of 4135353 via cif-deposit CGI script.	4135353.cif