Crystallography Open Database

Information card for entry 1513467

Preview

Coordinates	1513467.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C69 H79 Cl3 N7 O Zn
Calculated formula	C69 H79 Cl3 N7 O Zn
Title of publication	Facile Preparation of β-Haloporphyrins as Useful Precursors of β-Substituted Porphyrins.
Authors of publication	Fujimoto, Keisuke; Yorimitsu, Hideki; Osuka, Atsuhiro
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	3
Pages of publication	972 - 975
a	9.4123 ± 0.0002 Å
b	18.6641 ± 0.0003 Å
c	20.8623 ± 0.0004 Å
α	111.756 ± 0.0008°
β	102.842 ± 0.0008°
γ	97.3951 ± 0.0011°
Cell volume	3227.3 ± 0.11 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	0.0918
Residual factor for significantly intense reflections	0.0683
Weighted residual factors for significantly intense reflections	0.1833
Weighted residual factors for all reflections included in the refinement	0.2106
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
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.	1513467.cif
104606	2014-03-11	cif/ Adding structures of 1513467 via cif-deposit CGI script.	1513467.cif