Crystallography Open Database

Information card for entry 4087602

Preview

Coordinates	4087602.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H15 Be Br
Calculated formula	C10 H15 Be Br
SMILES	Br[Be]1234[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	7.9899 ± 0.0003 Å
b	11.5328 ± 0.0005 Å
c	12.394 ± 0.0005 Å
α	79.197 ± 0.002°
β	73.809 ± 0.002°
γ	73.991 ± 0.002°
Cell volume	1046.64 ± 0.07 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 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	0.0549
Residual factor for significantly intense reflections	0.0357
Weighted residual factors for significantly intense reflections	0.0906
Weighted residual factors for all reflections included in the refinement	0.0979
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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.	4087602.cif