Crystallography Open Database

Information card for entry 1551686

Preview

Coordinates	1551686.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H41 N7 Ni O2
Calculated formula	C58 H41 N7 Ni O2
SMILES	c12C(=c3ccc4=C(c5ccc6=C(c7c8c(C(=O)OCC)[nH]c(c8c8C(=c(cc1)[n]2[Ni](n34)([n]56)n78)c1ccccc1)C(c1ccc[nH]1)c1ccc[nH]1)c1ccccc1)c1ccccc1)c1ccccc1
Title of publication	Preparation of Nickel(II) 5,10,15,20-Tetraphenyl[1,2-c]pyrrolo-21-ethylcarboxyl-22-dipyrrylmethylporphyrin
Authors of publication	ISHIMARU, Yoshihiro; KOBAYASHI, Yuta; FUJIHARA, Takashi
Journal of publication	X-ray Structure Analysis Online
Year of publication	2013
Journal volume	29
Journal issue	0
Pages of publication	37
a	17.002 ± 0.005 Å
b	11.984 ± 0.003 Å
c	24.361 ± 0.007 Å
α	90°
β	92.289 ± 0.004°
γ	90°
Cell volume	4960 ± 2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1004
Residual factor for significantly intense reflections	0.054
Weighted residual factors for significantly intense reflections	0.1188
Weighted residual factors for all reflections included in the refinement	0.1342
Goodness-of-fit parameter for all reflections included in the refinement	0.943
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
216297 (current)	2019-06-20	cif/ Adding structures of 1551686 via cif-deposit CGI script.	1551686.cif