Crystallography Open Database

Information card for entry 1570528

Preview

Coordinates	1570528.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H62 B2 Cl2 Mn N5 O3
Calculated formula	C56 H62 B2 Cl2 Mn N5 O3
SMILES	C(#[O])[MnH]1(C#[O])(C#[O])(=C2N(C=CN2CN2C=1N(C=C2)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)[H][BH2][N](C)(C)C.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)Cl
Title of publication	Two active species from a single metal halide precursor: a case study of highly productive Mn-catalyzed dehydrogenation of amine-boranes <i>via</i> intermolecular bimetallic cooperation.
Authors of publication	Gulyaeva, Ekaterina S.; Osipova, Elena S.; Kovalenko, Sergey A.; Filippov, Oleg A.; Belkova, Natalia V.; Vendier, Laure; Canac, Yves; Shubina, Elena S.; Valyaev, Dmitry A.
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	4
Pages of publication	1409 - 1417
a	19.766 ± 0.008 Å
b	15.67 ± 0.006 Å
c	17.052 ± 0.007 Å
α	90°
β	95.937 ± 0.014°
γ	90°
Cell volume	5253 ± 4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.0553
Residual factor for significantly intense reflections	0.0444
Weighted residual factors for significantly intense reflections	0.1112
Weighted residual factors for all reflections included in the refinement	0.1186
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation probe	x-ray
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
289406 (current)	2024-02-04	cif/ Updating files of 1570527, 1570528 Original log message: Adding full bibliography for 1570527--1570528.cif.	1570528.cif
288166	2023-12-08	cif/ Adding structures of 1570527, 1570528 via cif-deposit CGI script.	1570528.cif