Crystallography Open Database

Information card for entry 7707662

Preview

Coordinates	7707662.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C61 H88 Ca N2 O3
Calculated formula	C61 H88 Ca N2 O3
Title of publication	C-H and C-F coordination of arenes in neutral alkaline earth metal complexes.
Authors of publication	McMullen, Jacob S.; Edwards, Alison J.; Hicks, Jamie
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2021
Journal volume	50
Journal issue	25
Pages of publication	8685 - 8689
a	13.6989 ± 0.0001 Å
b	21.445 ± 0.0002 Å
c	19.4889 ± 0.0002 Å
α	90°
β	94.299 ± 0.001°
γ	90°
Cell volume	5709.2 ± 0.09 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
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	0.0462
Residual factor for significantly intense reflections	0.0406
Weighted residual factors for significantly intense reflections	0.1065
Weighted residual factors for all reflections included in the refinement	0.1112
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
267175 (current)	2021-07-05	cif/ Updating files of 7707658, 7707659, 7707660, 7707661, 7707662, 7707663, 7707664 Original log message: Adding full bibliography for 7707658--7707664.cif.	7707662.cif
266454	2021-06-15	cif/ Adding structures of 7707658, 7707659, 7707660, 7707661, 7707662, 7707663, 7707664 via cif-deposit CGI script.	7707662.cif