Crystallography Open Database

Information card for entry 7126380

Preview

Coordinates	7126380.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H44 F8 N4 O14
Calculated formula	C64 H44 F8 N4 O14
Title of publication	Unprecedented morphology control of gas phase cocrystal growth using multi zone heating and tailor made additives.
Authors of publication	O'Malley, Ciarán; Erxleben, Andrea; Kellehan, Seamus; McArdle, Patrick
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	42
Pages of publication	5657 - 5660
a	27.197 ± 0.005 Å
b	3.7093 ± 0.0004 Å
c	26.924 ± 0.004 Å
α	90°
β	94.626 ± 0.016°
γ	90°
Cell volume	2707.3 ± 0.7 Å³
Cell temperature	149.9 ± 0.3 K
Ambient diffraction temperature	149.9 ± 0.3 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	0.2978
Residual factor for significantly intense reflections	0.1678
Weighted residual factors for significantly intense reflections	0.3146
Weighted residual factors for all reflections included in the refinement	0.3715
Goodness-of-fit parameter for all reflections included in the refinement	1.075
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
252702 (current)	2020-06-05	cif/ Updating files of 7126379, 7126380, 7126381, 7126382 Original log message: Adding full bibliography for 7126379--7126382.cif.	7126380.cif
250829	2020-04-16	cif/ Adding structures of 7126379, 7126380, 7126381, 7126382 via cif-deposit CGI script.	7126380.cif