Crystallography Open Database

Information card for entry 7126795

Preview

Coordinates	7126795.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H32 B Cl Cu N3 P2
Calculated formula	C30 H32 B Cl Cu N3 P2
SMILES	[Cu]1(Cl)[P](N2CCCN3CCCN([P]1(c1ccccc1)c1ccccc1)B23)(c1ccccc1)c1ccccc1
Title of publication	Modifying the luminescent properties of a Cu(i) diphosphine complex using ligand-centered reactions in single crystals.
Authors of publication	Lee, Kyounghoon; Lai, Po-Ni; Parveen, Riffat; Donahue, Courtney M.; Wymore, Mikayla M.; Massman, Blake A.; Vlaisavljevich, Bess; Teets, Thomas S.; Daly, Scott R.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	64
Pages of publication	9110 - 9113
a	12.4036 ± 0.0012 Å
b	19.0304 ± 0.0019 Å
c	12.5089 ± 0.0013 Å
α	90°
β	105.131 ± 0.005°
γ	90°
Cell volume	2850.3 ± 0.5 Å³
Cell temperature	190 ± 2 K
Ambient diffraction temperature	190.15 K
Number of distinct elements	7
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	0.0444
Residual factor for significantly intense reflections	0.0309
Weighted residual factors for significantly intense reflections	0.1089
Weighted residual factors for all reflections included in the refinement	0.1261
Goodness-of-fit parameter for all reflections included in the refinement	0.983
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
255972 (current)	2020-09-06	cif/ Updating files of 7126794, 7126795, 7126796 Original log message: Adding full bibliography for 7126794--7126796.cif.	7126795.cif
253584	2020-07-01	cif/ Adding structures of 7126794, 7126795, 7126796 via cif-deposit CGI script.	7126795.cif