Crystallography Open Database

Information card for entry 1515320

Preview

Coordinates	1515320.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H38 N4 Ni O5
Calculated formula	C35 H38 N4 Ni O5
SMILES	[Ni]123[n]4c(=Cc5n1c(c(c5CC)C)C(=O)C)c(c(c4C=c1n2c2=C(C4=[N]3C(=O)[C@H]([C@@H]4CCC(=O)OC)C)CC(=O)c2c1C)CC)C
Title of publication	Photooxidative cleavage of zinc 20-substituted chlorophyll derivatives: conformationally P-helix-favored formation of regioselectively 19-20 opened linear tetrapyrroles.
Authors of publication	Tamiaki, Hitoshi; Okamoto, Yukihiro; Mikata, Yuji; Shoji, Sunao
Journal of publication	Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology
Year of publication	2012
Journal volume	11
Journal issue	6
Pages of publication	898 - 907
a	10.232 ± 0.006 Å
b	12.112 ± 0.007 Å
c	12.792 ± 0.008 Å
α	76.697 ± 0.014°
β	79.053 ± 0.019°
γ	81.737 ± 0.019°
Cell volume	1506.4 ± 1.6 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for significantly intense reflections	0.0579
Weighted residual factors for all reflections included in the refinement	0.1461
Goodness-of-fit parameter for all reflections included in the refinement	0.991
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1515320.cif
111125	2014-04-20	cif/ Adding structures of 1515320 via cif-deposit CGI script.	1515320.cif