Crystallography Open Database

Information card for entry 7707659

Preview

Coordinates	7707659.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C71 H86 Ca N2 O
Calculated formula	C71 H86 Ca N2 O
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	10.1179 ± 0.0001 Å
b	11.3691 ± 0.0001 Å
c	26.1145 ± 0.0003 Å
α	90°
β	90.005 ± 0.0001°
γ	90°
Cell volume	3003.99 ± 0.05 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0733
Residual factor for significantly intense reflections	0.0733
Weighted residual factors for all reflections	0.0836
Weighted residual factors for significantly intense reflections	0.0836
Weighted residual factors for all reflections included in the refinement	0.083
Goodness-of-fit parameter for all reflections included in the refinement	1.5233
Diffraction radiation probe	neutron
Diffraction radiation wavelength	0.85 Å
Diffraction radiation type	neutron
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.	7707659.cif
266454	2021-06-15	cif/ Adding structures of 7707658, 7707659, 7707660, 7707661, 7707662, 7707663, 7707664 via cif-deposit CGI script.	7707659.cif