Crystallography Open Database

Information card for entry 4331522

Preview

Coordinates	4331522.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C68 H14 Cl6 F30 N6 Pd
Calculated formula	C68 H14 Cl6 F30 N6 Pd
SMILES	c12ccc3C(=c4ccc5=C(c6ccc7=C(c8c(cc([nH]8)C(=c8ccc(=C(c9ccc(C=1c1c(c(c(c(c1F)F)F)F)F)[nH]9)c1c(c(c(c(c1F)F)F)F)F)[nH]8)c1c(c(c(c(c1F)F)F)F)F)[Pd]([n]67)([n]23)n45)c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
Title of publication	Group 10 Metal Complexes ofmeso-Aryl-Substituted [26]Hexaphyrins with a Metal−Carbon Bond
Authors of publication	Mori, Shigeki; Shimizu, Soji; Taniguchi, Ryuichiro; Osuka, Atsuhiro
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Journal issue	12
Pages of publication	4127 - 4129
a	7.4793 ± 0.0008 Å
b	17.2353 ± 0.0018 Å
c	25.25 ± 0.003 Å
α	77.918 ± 0.002°
β	86.328 ± 0.002°
γ	86.77 ± 0.002°
Cell volume	3173.2 ± 0.6 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 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	0.1134
Residual factor for significantly intense reflections	0.0944
Weighted residual factors for significantly intense reflections	0.2434
Weighted residual factors for all reflections included in the refinement	0.2591
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
179418 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/15.	4331522.cif
97678	2014-01-29	cif/ Adding structures of 4331522 via cif-deposit CGI script.	4331522.cif