Crystallography Open Database

Information card for entry 7047898

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Structure parameters

Formula	C46 H54 N4 O
Calculated formula	C46 H54 N4 O
Title of publication	New phenyl–nickel complexes of bulky 2-iminopyrrolyl chelates: synthesis, characterisation and application as aluminium-free catalysts for the production of hyperbranched polyethylene
Authors of publication	Figueira, Cláudia A.; Lopes, Patrícia S.; Gomes, Clara S. B.; Gomes, Joselaine C. S.; Lemos, Francisco; Gomes, Pedro T.
Journal of publication	Dalton Transactions
Year of publication	2018
a	13.5296 ± 0.0004 Å
b	15.0823 ± 0.0005 Å
c	19.7874 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	4037.8 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.051
Residual factor for significantly intense reflections	0.0366
Weighted residual factors for significantly intense reflections	0.077
Weighted residual factors for all reflections included in the refinement	0.0816
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
301850 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/04/ Each referenced PubChem compound corresponds to the full crystal structure.	7047898.cif
211649	2018-10-26	cif/ Adding structures of 7047893, 7047894, 7047895, 7047896, 7047897, 7047898, 7047899, 7047900, 7047901, 7047902, 7047903, 7047904, 7047905, 7047906, 7047907 via cif-deposit CGI script.	7047898.cif