Crystallography Open Database

Information card for entry 1504000

Preview

Coordinates	1504000.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H26 Br2 N4 Ni
Calculated formula	C42 H26 Br2 N4 Ni
SMILES	[Ni]123n4c5C(=C[N]3=CC(=c3n2c(=C(c2[n]1c(=C(c4cc5)c1ccccc1)c(Br)c2Br)c1ccccc1)cc3)c1ccccc1)c1ccccc1
Title of publication	Unprecedented degradation of nickel(II) 2,3,12,13-tetrabromo-5,10,15,20-tetraarylporphyrins by the anion of E-benzaldoxime: a novel approach to nickel(II) chlorophins and bacteriophins.
Authors of publication	Li, Ke-Lai; Guo, Can-Cheng; Chen, Qing-Yun
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	13
Pages of publication	2724 - 2727
a	9.948 ± 0.0012 Å
b	12.8818 ± 0.0015 Å
c	14.3014 ± 0.0017 Å
α	70.874 ± 0.002°
β	73.322 ± 0.002°
γ	80.864 ± 0.002°
Cell volume	1654.4 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0774
Residual factor for significantly intense reflections	0.062
Weighted residual factors for significantly intense reflections	0.1513
Weighted residual factors for all reflections included in the refinement	0.1568
Goodness-of-fit parameter for all reflections included in the refinement	0.957
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
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.	1504000.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504000.cif
39256	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1504000 via cif-deposit CGI script.	1504000.cif