Crystallography Open Database

Information card for entry 4088890

Preview

Coordinates	4088890.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H12 Cl N4 O4 Re
Calculated formula	C18 H12 Cl N4 O4 Re
SMILES	[Re]1([n]2ccc(cc2c2cc(cc[n]12)C#N)C#N)(C#[O])(C#[O])(C#[O])Cl.O=C(C)C
Title of publication	Rhenium(I) Tricarbonyl Complexes with Peripheral N-Coordination Sites: A Foundation for Heterotrimetallic Nonlinear Optical Chromophores
Authors of publication	Coe, Benjamin J.; Foxon, Simon P.; Pilkington, Rachel A.; Sánchez, Sergio; Whittaker, Daniel; Clays, Koen; Van Steerteghem, Nick; Brunschwig, Bruce S.
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	17
Pages of publication	3014
a	6.7065 ± 0.0004 Å
b	24.786 ± 0.001 Å
c	12.0178 ± 0.0006 Å
α	90°
β	100.237 ± 0.005°
γ	90°
Cell volume	1965.89 ± 0.18 Å³
Cell temperature	100.7 ± 0.9 K
Ambient diffraction temperature	100.7 ± 0.9 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	0.0753
Residual factor for significantly intense reflections	0.0544
Weighted residual factors for significantly intense reflections	0.1145
Weighted residual factors for all reflections included in the refinement	0.1249
Goodness-of-fit parameter for all reflections included in the refinement	1.099
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
237871 (current)	2019-11-24	cif/ Adding structures of 4088890, 4088891, 4088892, 4088893, 4088894, 4088895 via cif-deposit CGI script.	4088890.cif