Crystallography Open Database

Information card for entry 1564904

Preview

Coordinates	1564904.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H64 Br2 Cl4 N2 Ni
Calculated formula	C64 H64 Br2 Cl4 N2 Ni
SMILES	Br[Ni]1([N](=C2C(c3c4c2cccc4ccc3)=[N]1c1c(cc(cc1[C@H](c1ccccc1)c1ccc(cc1)C(C)(C)C)C)C)c1c(cc(cc1[C@H](c1ccccc1)c1ccc(cc1)C(C)(C)C)C)C)Br.C(Cl)Cl.C(Cl)Cl.Br[Ni]1([N](=C2C(c3c4c2cccc4ccc3)=[N]1c1c(cc(cc1[C@@H](c1ccccc1)c1ccc(cc1)C(C)(C)C)C)C)c1c(cc(cc1[C@@H](c1ccccc1)c1ccc(cc1)C(C)(C)C)C)C)Br.C(Cl)Cl.C(Cl)Cl
Title of publication	Propylene homopolymerization and copolymerization with ethylene by acenaphthene-based α-diimine nickel complexes to access EPR-like elastomers
Authors of publication	Wang, Beibei; Liu, Heng; Zhang, Chunyu; Tang, Tao; Zhang, Xuequan
Journal of publication	Polymer Chemistry
Year of publication	2021
Journal volume	12
Journal issue	43
Pages of publication	6307 - 6318
a	31.961 ± 0.002 Å
b	12.0016 ± 0.0008 Å
c	18.5133 ± 0.0013 Å
α	90°
β	125.042 ± 0.001°
γ	90°
Cell volume	5814.1 ± 0.7 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273.15 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0686
Residual factor for significantly intense reflections	0.0535
Weighted residual factors for significantly intense reflections	0.1523
Weighted residual factors for all reflections included in the refinement	0.1639
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
271233 (current)	2021-12-07	cif/ Updating files of 1564904, 1564905 Original log message: Adding full bibliography for 1564904--1564905.cif.	1564904.cif
269909	2021-10-13	cif/ Adding structures of 1564904, 1564905 via cif-deposit CGI script.	1564904.cif