Crystallography Open Database

Information card for entry 7045052

Preview

Coordinates	7045052.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H52 N12 Ni O10
Calculated formula	C64 H52 N12 Ni O10
SMILES	C(=O)(c1ccc(C2=c3n4[Ni]56[n]7c2ccc7=C(c2ccc(C(=c7ccc(C(=c4cc3)c3ccc(cc3)C(=O)[O-])[n]67)c3ccc(C(=O)[O-])cc3)n52)c2ccc(cc2)C(=O)[O-])cc1)[O-].C(=[NH2+])(c1cc(C(=[NH2+])N)ccc1)N.O.C(=[NH2+])(c1cc(C(=[NH2+])N)ccc1)N.O
Title of publication	Supramolecular frameworks based on 5,10,15,20-tetra(4-carboxyphenyl)porphyrins.
Authors of publication	Morshedi, Mahbod; Ward, Jas S.; Kruger, Paul E.; White, Nicholas G.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2018
Journal volume	47
Journal issue	3
Pages of publication	783 - 790
a	10.8699 ± 0.0001 Å
b	24.1347 ± 0.0002 Å
c	24.7076 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	6481.84 ± 0.1 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	52
Hermann-Mauguin space group symbol	P n n a
Hall space group symbol	-P 2a 2bc
Residual factor for all reflections	0.0762
Residual factor for significantly intense reflections	0.0718
Weighted residual factors for all reflections	0.2099
Weighted residual factors for significantly intense reflections	0.2069
Weighted residual factors for all reflections included in the refinement	0.2099
Goodness-of-fit parameter for all reflections included in the refinement	1.069
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
230077 (current)	2019-11-17	cif/ Updating files of 7045051, 7045052, 7045053, 7045054, 7045055, 7045056, 7045057, 7045058 Original log message: Adding full bibliography for 7045051--7045058.cif.	7045052.cif
204302	2017-12-16	cif/ Adding structures of 7045051, 7045052, 7045053, 7045054, 7045055, 7045056, 7045057, 7045058 via cif-deposit CGI script.	7045052.cif