Crystallography Open Database

Information card for entry 7035474

Preview

Coordinates	7035474.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H54 B F24 Li N6
Calculated formula	C50 H54 B F24 Li N6
Title of publication	Aza-macrocyclic complexes of the Group 1 cations - synthesis, structures and density functional theory study.
Authors of publication	Dyke, John; Levason, William; Light, Mark E.; Pugh, David; Reid, Gillian; Bhakhoa, Hanusha; Ramasami, Ponnadurai; Rhyman, Lydia
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2015
Journal volume	44
Journal issue	31
Pages of publication	13853 - 13866
a	13.18 ± 0.003 Å
b	16.887 ± 0.004 Å
c	24.3 ± 0.005 Å
α	90°
β	92.212 ± 0.003°
γ	90°
Cell volume	5404 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.1402
Residual factor for significantly intense reflections	0.0836
Weighted residual factors for significantly intense reflections	0.1998
Weighted residual factors for all reflections included in the refinement	0.2379
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
153178 (current)	2015-08-08	cif/ Updating files of 7035474, 7035475, 7035476, 7035477, 7035478, 7035479 Original log message: Adding full bibliography for 7035474--7035479.cif.	7035474.cif
139386	2015-06-19	cif/ Adding structures of 7035474, 7035475, 7035476, 7035477, 7035478, 7035479 via cif-deposit CGI script.	7035474.cif