Crystallography Open Database

Information card for entry 1548653

Preview

Coordinates	1548653.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C92 H130 Cl2 N4 Ni2 O5
Calculated formula	C85 H114 N4 Ni2 O5
SMILES	[Ni]123[N](=C(c4c(c(cc(c4)C(C)(C)C)C(C)(C)C)O1)C)CC([N]2=Cc1cc(cc(c1O3)C(C)(C)C)c1cc(cc2c1Oc1c(C2(C)C)cc(cc1c1cc2C=[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
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	15.5829 ± 0.0011 Å
b	39.582 ± 0.003 Å
c	16.2027 ± 0.0011 Å
α	90°
β	110.448 ± 0.002°
γ	90°
Cell volume	9364.1 ± 1.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
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	0.0626
Residual factor for significantly intense reflections	0.0439
Weighted residual factors for significantly intense reflections	0.1126
Weighted residual factors for all reflections included in the refinement	0.1206
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	0.7749 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	No
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.	1548653.cif
205056	2018-01-11	cif/ Adding structures of 1548653, 1548654, 1548655 via cif-deposit CGI script.	1548653.cif