Crystallography Open Database

Information card for entry 1546411

Preview

Coordinates	1546411.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54.3 H66.67 N8 O2.03
Calculated formula	C54.303 H66.674 N8 O2.034
SMILES	O.OC.O.n1c2c(c(cc1c1nnc3C(CCC(c3n1)(C)C)(C)C)c1ccc(cc1)C(C)(C)C)ccc1c(cc(nc21)c1nnc2C(CCC(c2n1)(C)C)(C)C)c1ccc(cc1)C(C)(C)C
Title of publication	Transition metal-free, visible-light mediated synthesis of 1,10-phenanthroline derived ligand systems
Authors of publication	Edwards, Alyn C.; Geist, Andreas; Müllich, Udo; Sharrad, Clint A.; Pritchard, Robin G.; Whitehead, Roger C.; Harwood, Laurence M.
Journal of publication	Chemical Communications
Year of publication	2017
Journal volume	53
Journal issue	58
Pages of publication	8160 - 8163
a	17.8264 ± 0.0008 Å
b	15.4605 ± 0.0004 Å
c	19.2829 ± 0.0009 Å
α	90°
β	113.954 ± 0.005°
γ	90°
Cell volume	4856.7 ± 0.4 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1275
Residual factor for significantly intense reflections	0.0741
Weighted residual factors for significantly intense reflections	0.1937
Weighted residual factors for all reflections included in the refinement	0.2234
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
282777 (current)	2023-04-20	cod/ (saulius@starta) Updating COD bibliographies for 271 COD entries identified by R.M.	1546411.cif
198182	2017-06-28	cif/ Adding structures of 1546410, 1546411, 1546412, 1546413 via cif-deposit CGI script.	1546411.cif