Crystallography Open Database

Information card for entry 1548655

Preview

Coordinates	1548655.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C89 H139 N4 Ni2 O4
Calculated formula	C68 H90 N4 Ni2 O4
SMILES	[Ni]123Oc4c(cc(cc4C(=[N]2CC([N]3=Cc2cc(cc(c2O1)C(C)(C)C)c1ccc(cc1)c1cc2C=[N]3[Ni]4(Oc2c(c1)C(C)(C)C)Oc1c(cc(cc1C(=[N]4CC3(C)C)C)C(C)(C)C)C(C)(C)C)(C)C)C)C(C)(C)C)C(C)(C)C
Title of publication	Exploiting exciton coupling of ligand radical intervalence charge transfer transitions to tune NIR absorption.
Authors of publication	Clarke, Ryan M.; Jeen, Tiffany; Rigo, Serena; Thompson, John R.; Kaake, Loren G.; Thomas, Fabrice; Storr, Tim
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	6
Pages of publication	1610 - 1620
a	29.9305 ± 0.0005 Å
b	12.1234 ± 0.0002 Å
c	47.9429 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	17396.5 ± 0.5 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	300 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0893
Residual factor for significantly intense reflections	0.0555
Weighted residual factors for significantly intense reflections	0.125
Weighted residual factors for all reflections included in the refinement	0.1382
Goodness-of-fit parameter for all reflections included in the refinement	1.08
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
228730 (current)	2019-11-17	cif/ Updating files of 1548653, 1548654, 1548655 Original log message: Adding full bibliography for 1548653--1548655.cif.	1548655.cif
205056	2018-01-11	cif/ Adding structures of 1548653, 1548654, 1548655 via cif-deposit CGI script.	1548655.cif