Crystallography Open Database

Information card for entry 7227353

Preview

Coordinates	7227353.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2-Nitro-12,13-bis(4-dicyanovinylphenyl)-meso-tetraphenylporphyrin Ni(II) complex
Chemical name	2-Nitro-12,13-bis(4-dicyanovinylphenyl)-5,10,15,20-tetraphenylporphyrinatonickel(II)
Formula	C64 H34 N9 Ni O2
Calculated formula	C64 H34 N9 Ni O2
Title of publication	An insight into the communication between β-olefin/phenyl olefin-mediated acceptors and porphyrin π-system: a way to establish porphyrin based chemodosimeters and chemosensors.
Authors of publication	Chahal, Mandeep K.; Sankar, Muniappan; Butcher, Ray J.
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2017
Journal volume	19
Journal issue	6
Pages of publication	4530 - 4540
a	24.899 ± 0.005 Å
b	12.615 ± 0.003 Å
c	33.689 ± 0.007 Å
α	90°
β	98.7 ± 0.03°
γ	90°
Cell volume	10460 ± 4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
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	0.2295
Residual factor for significantly intense reflections	0.0791
Weighted residual factors for significantly intense reflections	0.1922
Weighted residual factors for all reflections included in the refinement	0.2539
Goodness-of-fit parameter for all reflections included in the refinement	0.889
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
193914 (current)	2017-03-05	cif/ Updating files of 7227352, 7227353, 7227354 Original log message: Adding full bibliography for 7227352--7227354.cif.	7227353.cif
189875	2017-01-05	cif/ Adding structures of 7227352, 7227353, 7227354 via cif-deposit CGI script.	7227353.cif