Crystallography Open Database

Information card for entry 1562358

Preview

Coordinates	1562358.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C70 H52 Br2 N2 Ni
Calculated formula	C70 H52 Br2 N2 Ni
SMILES	[Ni]1(Br)(Br)[N](=C2C(=[N]1c1c(cc(cc1C)C)C(c1cc3c(cc1)cccc3)c1cc3c(cc1)cccc3)c1c3c2cccc3ccc1)c1c(cc(cc1C)C)C(c1cc2c(cc1)cccc2)c1cc2c(cc1)cccc2
Title of publication	Suppression of chain transfer via a restricted rotation effect of dibenzosuberyl substituents in polymerization catalysis
Authors of publication	Dai, Shengyu; Li, Gen; Lu, Weiqing; Liao, Yudan; Fan, Weigang
Journal of publication	Polymer Chemistry
Year of publication	2021
Journal volume	12
Journal issue	22
Pages of publication	3240 - 3249
a	17.6855 ± 0.0016 Å
b	19.5147 ± 0.0018 Å
c	21.7741 ± 0.0019 Å
α	66.138 ± 0.001°
β	87.031 ± 0.003°
γ	70.111 ± 0.002°
Cell volume	6430.3 ± 1 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2212
Residual factor for significantly intense reflections	0.1169
Weighted residual factors for significantly intense reflections	0.2321
Weighted residual factors for all reflections included in the refinement	0.2475
Goodness-of-fit parameter for all reflections included in the refinement	1.165
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
267253 (current)	2021-07-05	cif/ Updating files of 1562355, 1562356, 1562357, 1562358 Original log message: Adding full bibliography for 1562355--1562358.cif.	1562358.cif
264829	2021-05-04	cif/ Adding structures of 1562355, 1562356, 1562357, 1562358 via cif-deposit CGI script.	1562358.cif