Crystallography Open Database

Information card for entry 1553124

Preview

Coordinates	1553124.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2,2-bis(η5-cyclopentadienyl)-3-tert-butyldimethylsilyl- 5-diethylamino-1-thia-2-zirconacyclopenta-3,4-diene
Formula	C23 H35 N S Si Zr
Calculated formula	C23 H35 N S Si Zr
SMILES	[C]1(#[C]2C(=[S][Zr]3456789%1012([cH]1[cH]3[cH]4[cH]5[cH]61)[cH]1[cH]7[cH]8[cH]9[cH]%101)N(CC)CC)[Si](C)(C)C(C)(C)C
Title of publication	Sulfur-containing stable five-membered “cycloallene” complexes: 1-thia-2-zircona- and 1-thia-2-titanacyclopenta-3,4-dienes
Authors of publication	Suzuki, Noriyuki; Asada, Takumi; Kawamura, Akiko; Masuyama, Yoshiro
Journal of publication	Organic Chemistry Frontiers
Year of publication	2015
Journal volume	2
Journal issue	6
Pages of publication	681
a	18.125 ± 0.005 Å
b	9.87 ± 0.002 Å
c	14.346 ± 0.004 Å
α	90°
β	110.563 ± 0.004°
γ	90°
Cell volume	2402.9 ± 1.1 Å³
Cell temperature	153 K
Ambient diffraction temperature	153 K
Number of distinct elements	6
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	0.0367
Residual factor for significantly intense reflections	0.0321
Weighted residual factors for significantly intense reflections	0.0716
Weighted residual factors for all reflections included in the refinement	0.075
Goodness-of-fit parameter for all reflections included in the refinement	1.124
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
233616 (current)	2019-11-23	cif/ Adding structures of 1553123, 1553124, 1553125, 1553126 via cif-deposit CGI script.	1553124.cif