Crystallography Open Database

Information card for entry 1546413

Preview

Coordinates	1546413.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	4,7-Me-CyMe4-BTPhen
Formula	C37 H48 N8 O2
Calculated formula	C37 H48 N8 O2
SMILES	c12c(c(cc(c3nnc4C(CCC(c4n3)(C)C)(C)C)n2)C)ccc2c(cc(c3nnc4C(CCC(c4n3)(C)C)(C)C)nc12)C.CO.O
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	16.9253 ± 0.0009 Å
b	8.6647 ± 0.0005 Å
c	23.1992 ± 0.0012 Å
α	90°
β	98.832 ± 0.004°
γ	90°
Cell volume	3361.9 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0702
Residual factor for significantly intense reflections	0.0486
Weighted residual factors for significantly intense reflections	0.1312
Weighted residual factors for all reflections included in the refinement	0.1465
Goodness-of-fit parameter for all reflections included in the refinement	1.005
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
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.	1546413.cif
198182	2017-06-28	cif/ Adding structures of 1546410, 1546411, 1546412, 1546413 via cif-deposit CGI script.	1546413.cif