Crystallography Open Database

Information card for entry 1513466

Preview

Coordinates	1513466.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C70 H82 I2 N4 O Zn
Calculated formula	C70 H82 I2 N4 O Zn
SMILES	Ic1c2=Cc3n4[Zn]56([OH]C)[n]2c(c1)C(=c1n5c(=C(c2[n]6c(=C(c4cc3I)c3cc(cc(c3)C(C)(C)C)C(C)(C)C)cc2)c2cc(cc(c2)C(C)(C)C)C(C)(C)C)cc1)c1cc(cc(c1)C(C)(C)C)C(C)(C)C.c1(ccccc1)C
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	13.0277 ± 0.0002 Å
b	17.4618 ± 0.0003 Å
c	15.417 ± 0.0003 Å
α	90°
β	112.166 ± 0.001°
γ	90°
Cell volume	3247.97 ± 0.1 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0658
Residual factor for significantly intense reflections	0.0627
Weighted residual factors for significantly intense reflections	0.1529
Weighted residual factors for all reflections included in the refinement	0.1571
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
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.	1513466.cif
104604	2014-03-11	cif/ Adding structures of 1513466 via cif-deposit CGI script.	1513466.cif