Crystallography Open Database

Information card for entry 1507728

Preview

Coordinates	1507728.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C87 H90 N6 Ni O
Calculated formula	C87 H90 N6 Ni O
SMILES	c12=C(c3c(cc4=C(c5ccc6C(=c7ccc8C(=c(cc1c1ncccc1)n2[Ni]([n]78)(n56)[n]34)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1ccccn1)C#Cc1ccc(cc1)OC.c1ccccc1
Title of publication	Direct meso-Alkynylation of Porphyrins Doubly Assisted by Pyridyl Coordination.
Authors of publication	Anabuki, Shoma; Tokuji, Sumito; Aratani, Naoki; Osuka, Atsuhiro
Journal of publication	Organic letters
Year of publication	2012
Journal volume	14
Journal issue	11
Pages of publication	2778 - 2781
a	13.467 ± 0.005 Å
b	16.348 ± 0.005 Å
c	18.59 ± 0.005 Å
α	103.845 ± 0.005°
β	105.316 ± 0.005°
γ	106.968 ± 0.005°
Cell volume	3547 ± 2 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 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	0.058
Residual factor for significantly intense reflections	0.043
Weighted residual factors for significantly intense reflections	0.1086
Weighted residual factors for all reflections included in the refinement	0.1168
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1507728.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1507728.cif
59817	2012-06-13	cif/ Adding structures of 1507728 via cif-deposit CGI script.	1507728.cif