Crystallography Open Database

Information card for entry 1560095

Preview

Coordinates	1560095.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H53 B N6 O3 P2 Pd W
Calculated formula	C36 H53 B N6 O3 P2 Pd W
SMILES	[W]12([n]3n(ccc3)[BH](n3[n]1ccc3)n1[n]2ccc1)(C#[O][Pd]12[P](Cc3c2c(ccc3)C[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)(C#[O])C#[O]
Title of publication	Bifunctional activation of amine-boranes by the W/Pd bimetallic analogs of “frustrated Lewis pairs”
Authors of publication	Osipova, Elena S.; Gulyaeva, Ekaterina S.; Gutsul, Evgenii I.; Kirkina, Vladislava A.; Pavlov, Alexander A.; Nelyubina, Yulia V.; Rossin, Andrea; Peruzzini, Maurizio; Epstein, Lina M.; Belkova, Natalia V.; Filippov, Oleg A.; Shubina, Elena S.
Journal of publication	Chemical Science
Year of publication	2021
Journal volume	12
Journal issue	10
Pages of publication	3682 - 3692
a	16.8853 ± 0.0007 Å
b	15.2569 ± 0.0007 Å
c	15.7122 ± 0.0008 Å
α	90°
β	91.701 ± 0.001°
γ	90°
Cell volume	4046 ± 0.3 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	8
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	0.0609
Residual factor for significantly intense reflections	0.0386
Weighted residual factors for significantly intense reflections	0.0724
Weighted residual factors for all reflections included in the refinement	0.0813
Goodness-of-fit parameter for all reflections included in the refinement	0.984
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
263674 (current)	2021-04-05	cif/ Updating files of 1560095, 1560096 Original log message: Adding full bibliography for 1560095--1560096.cif.	1560095.cif
261008	2021-01-17	cif/ Adding structures of 1560095, 1560096 via cif-deposit CGI script.	1560095.cif