Crystallography Open Database

Information card for entry 4120090

4120089 << 4120090 >> 4120091

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Structure parameters

Formula	C53.5 H65 Cl Si
Calculated formula	C53.5 H65 Cl Si
Title of publication	Dibenzosilanorbornadienyl Cations and Their Fragmentation into Silyliumylidenes
Authors of publication	Claudia Gerdes; Wolfgang Saak; Detlev Haase; Thomas Müller
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	10353 - 10361
a	9.0405 ± 0.0002 Å
b	11.9574 ± 0.0002 Å
c	21.3996 ± 0.0004 Å
α	96.116 ± 0.001°
β	97.708 ± 0.001°
γ	100.865 ± 0.001°
Cell volume	2230.57 ± 0.08 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0716
Residual factor for significantly intense reflections	0.052
Weighted residual factors for significantly intense reflections	0.1337
Weighted residual factors for all reflections included in the refinement	0.1482
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4120090.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4120090.cif
105640	2014-03-12	cif/ Adding structures of 4120090 via cif-deposit CGI script.	4120090.cif