Crystallography Open Database

Information card for entry 8106638

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Coordinates	8106638.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H55 N Si Ti
Calculated formula	C42 H55 N Si Ti
SMILES	[Ti]123456789(N([Si](C)(C)C)C(c%10ccccc%10)C=C9)([c]9([cH]1[cH]2[cH]3[cH]49)C1C2CC3CC1CC(C2)C3)[c]1([cH]5[cH]6[cH]7[cH]81)C1C2CC3CC1CC(C2)C3
Title of publication	Crystal structure of 1,1-bis(η 5-adamantylcyclopentadienyl)-3-phenyl-2-trimethylsilyl-2,3-dihydroisotitanazole, C42H55NSiTi
Authors of publication	Manßen, Manfred; Schmidtmann, Marc; Beckhaus, Rüdiger
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2017
Journal volume	232
Journal issue	4
Pages of publication	671 - 673
a	9.2556 ± 0.0004 Å
b	12.5048 ± 0.0005 Å
c	15.735 ± 0.0007 Å
α	69.6151 ± 0.0013°
β	85.3502 ± 0.0014°
γ	83.8861 ± 0.0014°
Cell volume	1695.51 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0408
Residual factor for significantly intense reflections	0.0334
Weighted residual factors for significantly intense reflections	0.0845
Weighted residual factors for all reflections included in the refinement	0.0885
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
280702 (current)	2023-01-31	cif/ Adding structures of 8106638 via cif-deposit CGI script.	8106638.cif