Crystallography Open Database

Information card for entry 7112551

Preview

Coordinates	7112551.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C98 H74 N8 Ni2
Calculated formula	C98 H74 N8 Ni2
SMILES	C12=NC(=C3C(=c4ccc5C(=c6ccc7=C(c8ccc(=C1c1ccc(cc1)C)[n]8[Ni]([n]45)([C@]23C)n67)c1ccc(cc1)C)c1ccc(cc1)C)c1ccc(cc1)C)C1N=C2C(=c3ccc4C(=c5ccc6=C(c7ccc8=C(C=1[C@]2(C)[Ni]([n]34)([n]78)n56)c1ccc(cc1)C)c1ccc(cc1)C)c1ccc(cc1)C)c1ccc(cc1)C
Title of publication	Diastereoselective methylation of bis(N-confused porphyrinatonickel(II)): access to configurationally stable chiral bis(porphyrinoid) and non-symmetric dimers.
Authors of publication	Chmielewski, Piotr J.; Maciołek, Justyna
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2012
Journal volume	48
Journal issue	3
Pages of publication	428 - 430
a	14.485 ± 0.001 Å
b	14.485 ± 0.001 Å
c	35.711 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	7492.7 ± 1.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	92
Hermann-Mauguin space group symbol	P 41 21 2
Hall space group symbol	P 4abw 2nw
Residual factor for all reflections	0.0625
Residual factor for significantly intense reflections	0.0407
Weighted residual factors for significantly intense reflections	0.0874
Weighted residual factors for all reflections included in the refinement	0.091
Goodness-of-fit parameter for all reflections included in the refinement	0.892
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
180239 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/25.	7112551.cif
110816	2014-04-20	cif/ Adding structures of 7112550, 7112551, 7112552 via cif-deposit CGI script.	7112551.cif