Crystallography Open Database

Information card for entry 2108604

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Structure parameters

Formula	C25 H28 Cl N2 O3 Re
Calculated formula	C25 H28 Cl N2 O3 Re
SMILES	C(#[O])[Re]1(C#[O])(C#[O])([N](c2c(cc(cc2C)C)C)=C(C(C)=[N]1c1c(cc(cc1C)C)C)C)Cl
Title of publication	Intra- and intermolecular interactions in a series of chlorido-tricarbonyl-diazabutadienerhenium(I) complexes: structural and theoretical studies
Authors of publication	Kia, Reza; Kalaghchi, Azadeh
Journal of publication	Acta Crystallographica Section B
Year of publication	2020
Journal volume	76
Journal issue	3
a	9.998 ± 0.003 Å
b	30.878 ± 0.0015 Å
c	8.209 ± 0.0005 Å
α	90°
β	98.497 ± 0.012°
γ	90°
Cell volume	2506.5 ± 0.8 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 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	0.0509
Residual factor for significantly intense reflections	0.0365
Weighted residual factors for significantly intense reflections	0.0565
Weighted residual factors for all reflections included in the refinement	0.0596
Goodness-of-fit parameter for all reflections included in the refinement	1.177
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
252090 (current)	2020-05-16	cif/ hkl/ Adding structures of 2108602, 2108603, 2108604, 2108605 via cif-deposit CGI script.	2108604.cif 2108604.hkl