Crystallography Open Database

Information card for entry 1507727

Preview

Coordinates	1507727.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C83.82 H87.76 Cl0.63 N7.5 Ni O0.18
Calculated formula	C83.814 H87.756 Cl0.628 N7.5 Ni O0.186
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	14.6275 ± 0.0003 Å
b	20.5197 ± 0.0004 Å
c	24.8238 ± 0.0004 Å
α	98.9918 ± 0.0007°
β	104.137 ± 0.0007°
γ	94.1415 ± 0.0007°
Cell volume	7088.9 ± 0.2 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0949
Residual factor for significantly intense reflections	0.0648
Weighted residual factors for significantly intense reflections	0.1664
Weighted residual factors for all reflections included in the refinement	0.1911
Goodness-of-fit parameter for all reflections included in the refinement	1.077
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1507727.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1507727.cif
59816	2012-06-13	cif/ Adding structures of 1507727 via cif-deposit CGI script.	1507727.cif