Crystallography Open Database

Information card for entry 4087601

Preview

Coordinates	4087601.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H15 Be Cl
Calculated formula	C10 H15 Be Cl
SMILES	[Be]1234(Cl)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C
Title of publication	Synthesis, Solid-State Structures, and Computational Studies of Half-Sandwich Cp*BeX (X = Cl, Br, I) Compounds
Authors of publication	Naglav, Dominik; Tobey, Briac; Neumann, Anja; Bläser, Dieter; Wölper, Christoph; Schulz, Stephan
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	12
Pages of publication	3072
a	12.2237 ± 0.0012 Å
b	12.0044 ± 0.0012 Å
c	14.4492 ± 0.0014 Å
α	90°
β	106.051 ± 0.005°
γ	90°
Cell volume	2037.6 ± 0.4 Å³
Cell temperature	121 ± 1 K
Ambient diffraction temperature	121 ± 1 K
Number of distinct elements	4
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	0.0751
Residual factor for significantly intense reflections	0.058
Weighted residual factors for significantly intense reflections	0.1606
Weighted residual factors for all reflections included in the refinement	0.1686
Goodness-of-fit parameter for all reflections included in the refinement	1.237
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
236868 (current)	2019-11-24	cif/ Adding structures of 4087601, 4087602, 4087603 via cif-deposit CGI script.	4087601.cif