Crystallography Open Database

Information card for entry 7248219

Preview

Coordinates	7248219.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Caff-Py
Formula	C34 H43 N8 O15.5
Calculated formula	C34 H43 N8 O15.5
SMILES	O=C1N(C(=O)c2n(cnc2N1C)C)C.O=C1N(C(=O)c2n(cnc2N1C)C)C.Oc1c(O)c(O)ccc1.Oc1c(O)c(O)ccc1.Oc1c(O)c(O)ccc1.O.O.O
Title of publication	Computational screening for prediction of co-crystals: method comparison and experimental validation
Authors of publication	Molajafari, Fateme; Li, Tianrui; Abbasichaleshtori, Mehrnaz; Hajian Z. D., Moein; Cozzolino, Anthony F.; Fandrick, Daniel R.; Howe, Joshua D.
Journal of publication	CrystEngComm
Year of publication	2024
Journal volume	26
Journal issue	11
Pages of publication	1620 - 1636
a	13.9706 ± 0.00016 Å
b	26.3924 ± 0.0003 Å
c	19.9773 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	7365.98 ± 0.16 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	4
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.0553
Residual factor for significantly intense reflections	0.0433
Weighted residual factors for significantly intense reflections	0.1127
Weighted residual factors for all reflections included in the refinement	0.1203
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
290895 (current)	2024-04-05	cif/ Updating files of 7248219 Original log message: Adding full bibliography for 7248219.cif.	7248219.cif
289946	2024-02-24	cif/ Adding structures of 7248219 via cif-deposit CGI script.	7248219.cif