Crystallography Open Database

Information card for entry 7709676

Preview

Coordinates	7709676.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H32 B Mo N O2 S2
Calculated formula	C28 H32 B Mo N O2 S2
SMILES	c1cccc2c1N1C(=[S][Mo]3456([c]7([c]3([c]4([c]5([c]67C)C)C)C)C)(C#[O])(C#[O])[H][BH]1c1c(cc(cc1C)C)C)S2
Title of publication	Cooperative B–H activation by Cp* based κ2-N,S-chelated Ru(ii) and Mo(ii) complexes (Cp* = η5-C5Me5)
Authors of publication	Saha, Suvam; Haridas, Anagha; Assanar, Faneesha; Bansal, Charu; Sudhadevi Antharjanam, P. K.; Ghosh, Sundargopal
Journal of publication	Dalton Transactions
Year of publication	2022
a	7.9288 ± 0.0003 Å
b	11.4436 ± 0.0005 Å
c	16.2874 ± 0.0008 Å
α	104.114 ± 0.002°
β	100.91 ± 0.002°
γ	104.039 ± 0.002°
Cell volume	1341.06 ± 0.11 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0728
Residual factor for significantly intense reflections	0.0593
Weighted residual factors for significantly intense reflections	0.1361
Weighted residual factors for all reflections included in the refinement	0.1439
Goodness-of-fit parameter for all reflections included in the refinement	1.133
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
273513 (current)	2022-03-08	cif/ Adding structures of 7709676, 7709677, 7709678 via cif-deposit CGI script.	7709676.cif