Crystallography Open Database

Information card for entry 7247596

Preview

Coordinates	7247596.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H30 N2 O6
Calculated formula	C26 H30 N2 O6
SMILES	C12(CC3(CC(C1)CC(C3)C2)c1c(ccc(c1)N(=O)=O)OCC)c1c(ccc(c1)N(=O)=O)OCC
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	7.1643 ± 0.0012 Å
b	9.8755 ± 0.0016 Å
c	17.073 ± 0.003 Å
α	84.131 ± 0.005°
β	85.474 ± 0.005°
γ	72.254 ± 0.005°
Cell volume	1143 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0362
Residual factor for significantly intense reflections	0.0342
Weighted residual factors for significantly intense reflections	0.0905
Weighted residual factors for all reflections included in the refinement	0.092
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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.	7247596.cif
287151	2023-10-28	cif/ Adding structures of 7247591, 7247592, 7247593, 7247594, 7247595, 7247596 via cif-deposit CGI script.	7247596.cif