Crystallography Open Database

Information card for entry 7126379

Preview

Coordinates	7126379.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H18 N2 O5
Calculated formula	C20 H18 N2 O5
SMILES	O=C(O)c1ccccc1.O=C(N)c1ccncc1.OC(=O)c1ccccc1
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	10.0493 ± 0.0006 Å
b	12.6674 ± 0.0011 Å
c	14.606 ± 0.0013 Å
α	79.358 ± 0.007°
β	80.034 ± 0.006°
γ	89.938 ± 0.006°
Cell volume	1798.9 ± 0.3 Å³
Cell temperature	300 ± 0.2 K
Ambient diffraction temperature	300 ± 0.2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2271
Residual factor for significantly intense reflections	0.0786
Weighted residual factors for significantly intense reflections	0.1727
Weighted residual factors for all reflections included in the refinement	0.253
Goodness-of-fit parameter for all reflections included in the refinement	0.896
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
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.	7126379.cif
250829	2020-04-16	cif/ Adding structures of 7126379, 7126380, 7126381, 7126382 via cif-deposit CGI script.	7126379.cif