Crystallography Open Database

Information card for entry 4080490

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Structure parameters

Formula	C25 H19 Br N P
Calculated formula	C25 H19 Br N P
SMILES	Brc1ccccc1/C=N/c1ccccc1P(c1ccccc1)c1ccccc1
Title of publication	Nickel(II) and Palladium(II) Complexes with Tridentate [C,N,S] and [C,N,P] Ligands: Syntheses, Characterization, and Catalytic Norbornene Polymerization
Authors of publication	Qiao, Ya-Lin; Jin, Guo-Xin
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	6
Pages of publication	1932
a	10.739 ± 0.002 Å
b	17.527 ± 0.004 Å
c	11.279 ± 0.002 Å
α	90°
β	106.456 ± 0.003°
γ	90°
Cell volume	2036 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
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	0.0718
Residual factor for significantly intense reflections	0.0476
Weighted residual factors for significantly intense reflections	0.1299
Weighted residual factors for all reflections included in the refinement	0.1423
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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
301831 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure.	4080490.cif
201982	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4080490.cif
178693	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/04.	4080490.cif
85940	2013-05-07	cif/ Adding structures of 4080489, 4080490, 4080491 via cif-deposit CGI script.	4080490.cif