Crystallography Open Database

Information card for entry 7056700

Preview

Coordinates	7056700.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H35 Co N2 O Se
Calculated formula	C49 H35 Co N2 O Se
SMILES	[Se]([c]12[cH]3[Co]456781([C]1(=[C]4([C]5(c4ccccc4)=[C]71c1ccccc1)c1ccccc1)c1ccccc1)[c]2(C(=O)Nc1c2ncccc2ccc1)[cH]8[cH]36)c1ccccc1
Title of publication	Borylation, silylation and selenation of C-H bonds in metal sandwich compounds by applying a directing group strategy
Authors of publication	Deb, Mayukh; Singh, Jatinder; Mallik, Shuvadip; Hazra, Susanta; Elias, Anil J.
Journal of publication	New J. Chem.
Year of publication	2017
Journal volume	41
Journal issue	23
Pages of publication	14528 - 14538
a	10.27 ± 0.02 Å
b	16.5 ± 0.03 Å
c	23.24 ± 0.05 Å
α	90°
β	90°
γ	90°
Cell volume	3938 ± 13 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1529
Residual factor for significantly intense reflections	0.094
Weighted residual factors for significantly intense reflections	0.1256
Weighted residual factors for all reflections included in the refinement	0.1426
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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
301442 (current)	2025-08-04	Updating journal pages, volumes and years from the data sent by Robert McMeeking. cod/ (saulius@pterodaktilis)	7056700.cif
202263	2017-10-24	cif/ Adding structures of 7056696, 7056697, 7056698, 7056699, 7056700, 7056701, 7056702, 7056703, 7056704, 7056705, 7056706 via cif-deposit CGI script.	7056700.cif