Crystallography Open Database

Information card for entry 1550857

Preview

Coordinates	1550857.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53 H79 B Li N3 O3
Calculated formula	C53 H79 B Li N3 O3
SMILES	N1(C(=[BH]=C2N(C(=CN2c2c(C)cc(C)cc2C)[Li]([O]2CCCC2)([O]2CCCC2)[O]2CCCC2)c2c(C)cc(C)cc2C)C(CC1(C)C)(C)C)c1c(C(C)C)cccc1C(C)C
Title of publication	Synthesis and reduction chemistry of mixed-Lewis-base-stabilised chloroborylenes
Authors of publication	Arrowsmith, Merle; Schweizer, Julia I.; Heinz, Myron; Härterich, Marcel; Krummenacher, Ivo; Holthausen, Max C.; Braunschweig, Holger
Journal of publication	Chemical Science
Year of publication	2019
Journal volume	10
Journal issue	19
Pages of publication	5095 - 5103
a	11.7584 ± 0.0009 Å
b	20.9712 ± 0.0015 Å
c	19.9511 ± 0.0014 Å
α	90°
β	90.364 ± 0.004°
γ	90°
Cell volume	4919.6 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.1482
Residual factor for significantly intense reflections	0.0701
Weighted residual factors for significantly intense reflections	0.1441
Weighted residual factors for all reflections included in the refinement	0.1695
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
282777 (current)	2023-04-20	cod/ (saulius@starta) Updating COD bibliographies for 271 COD entries identified by R.M.	1550857.cif
214543	2019-04-09	cif/ Adding structures of 1550850, 1550851, 1550852, 1550853, 1550854, 1550855, 1550856, 1550857, 1550858, 1550859, 1550860, 1550861 via cif-deposit CGI script.	1550857.cif