Crystallography Open Database

Information card for entry 7056702

Preview

Coordinates	7056702.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H40 B Co N2 O3
Calculated formula	C45 H40 B Co N2 O3
SMILES	[Co]1234567([c]8(C(=O)Nc9ncccc9)[cH]1[cH]2[cH]3[c]48B1OC(C(O1)(C)C)(C)C)[C]1(=[C]7([C]6(=[C]51c1ccccc1)c1ccccc1)c1ccccc1)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	11.64 ± 0.05 Å
b	13.37 ± 0.05 Å
c	13.68 ± 0.06 Å
α	65.93 ± 0.1°
β	78.53 ± 0.07°
γ	77.94 ± 0.07°
Cell volume	1885 ± 14 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.096
Residual factor for significantly intense reflections	0.0529
Weighted residual factors for significantly intense reflections	0.0901
Weighted residual factors for all reflections included in the refinement	0.1025
Goodness-of-fit parameter for all reflections included in the refinement	0.832
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)	7056702.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.	7056702.cif