Crystallography Open Database

Information card for entry 7037226

Preview

Coordinates	7037226.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Ir(ttp)-c-pentyl. CH2Cl2
Chemical name	c-Pentyl (5,10,15,20-tetratolylporphyri-nato) iridium(III) .CH2Cl2
Formula	C54 H47 Cl2 Ir N4
Calculated formula	C54 H47 Cl2 Ir N4
SMILES	[Ir]123([n]4c5=C(c6n3c(C(=c3[n]2c(C(=c2n1c(=C(c4cc5)c1ccc(cc1)C)cc2)c1ccc(cc1)C)cc3)c1ccc(cc1)C)cc6)c1ccc(cc1)C)C1CCCC1.C(Cl)Cl
Title of publication	User-friendly aerobic reductive alkylation of iridium(iii) porphyrin chloride with potassium hydroxide: scope and mechanism.
Authors of publication	Zuo, Huiping; Liu, Zhipeng; Yang, Wu; Zhou, Zhikuan; Chan, Kin Shing
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2015
Journal volume	44
Journal issue	47
Pages of publication	20618 - 20625
a	15.5148 ± 0.0006 Å
b	18.208 ± 0.0008 Å
c	16.0602 ± 0.0007 Å
α	90°
β	107.567 ± 0.0011°
γ	90°
Cell volume	4325.3 ± 0.3 Å³
Cell temperature	172 ± 2 K
Ambient diffraction temperature	172 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0257
Residual factor for significantly intense reflections	0.0236
Weighted residual factors for significantly intense reflections	0.0574
Weighted residual factors for all reflections included in the refinement	0.059
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
171246 (current)	2015-12-09	cif/ Updating files of 7037223, 7037224, 7037225, 7037226 Original log message: Adding full bibliography for 7037223--7037226.cif.	7037226.cif
170297	2015-11-14	cif/ Adding structures of 7037223, 7037224, 7037225, 7037226 via cif-deposit CGI script.	7037226.cif