Crystallography Open Database

Information card for entry 7247594

Preview

Coordinates	7247594.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H22 N2 O6
Calculated formula	C22 H22 N2 O6
SMILES	C12(CC3(CC(C1)CC(C2)C3)c1c(ccc(c1)N(=O)=O)O)c1c(ccc(c1)N(=O)=O)O
Title of publication	Multiple intermolecular interactions in guest inclusion by acyclic host compounds
Authors of publication	Kawahata, Masatoshi; Yamamoto, Haruka; Tominaga, Masahide; Yamaguchi, Kentaro
Journal of publication	CrystEngComm
Year of publication	2023
Journal volume	25
Journal issue	44
Pages of publication	6137 - 6143
a	10.8801 ± 0.0012 Å
b	12.8327 ± 0.0014 Å
c	13.3727 ± 0.0014 Å
α	90°
β	93.49 ± 0.004°
γ	90°
Cell volume	1863.6 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.035
Residual factor for significantly intense reflections	0.035
Weighted residual factors for significantly intense reflections	0.0874
Weighted residual factors for all reflections included in the refinement	0.0874
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
288774 (current)	2024-01-06	cif/ Updating files of 7247591, 7247592, 7247593, 7247594, 7247595, 7247596 Original log message: Adding full bibliography for 7247591--7247596.cif.	7247594.cif
287151	2023-10-28	cif/ Adding structures of 7247591, 7247592, 7247593, 7247594, 7247595, 7247596 via cif-deposit CGI script.	7247594.cif