Crystallography Open Database

Information card for entry 4348945

Preview

Coordinates	4348945.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H44 Ir N3
Calculated formula	C60 H44 Ir N3
SMILES	c12c3ccccc3c3=C(c4c5ccccc5c5C(=c6c7ccccc7c(C(=C1c1ccccc1)c1ccccc1)[n]6[Ir]167([CH]8=[CH]1CCC6CCC78)([n]23)n45)c1ccccc1)c1ccccc1
Title of publication	Synthesis and Characterization of an Iridium Triphyrin Complex.
Authors of publication	Xue, Songlin; Kuzuhara, Daiki; Aratani, Naoki; Yamada, Hiroko
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	20
Pages of publication	10106 - 10109
a	11.906 ± 0.004 Å
b	13.081 ± 0.004 Å
c	15.435 ± 0.004 Å
α	98.325 ± 0.005°
β	106.248 ± 0.005°
γ	106.072 ± 0.005°
Cell volume	2152.4 ± 1.1 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0845
Residual factor for significantly intense reflections	0.0529
Weighted residual factors for significantly intense reflections	0.094
Weighted residual factors for all reflections included in the refinement	0.1044
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
233502 (current)	2019-11-23	cif/ Adding structures of 4348945 via cif-deposit CGI script.	4348945.cif