Crystallography Open Database

Information card for entry 4336489

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Coordinates	4336489.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H34 N4 O5
Calculated formula	C26 H34 N4 O5
SMILES	C1C(=O)NCCN2Cc3cc(ccc3)OCCOCCOc3cc(CN1CC(=O)NCC2)ccc3
Title of publication	Selective Retention of Methanol over Ethanol by a Cyclen-Based Cryptand/Copper(II) Complex
Authors of publication	Yoichi Habata; Mari Ikeda; Ajay K. Sah; Kanae Noto; Shunsuke Kuwahara
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	11697 - 11699
a	39.522 ± 0.004 Å
b	12.4506 ± 0.0011 Å
c	23.074 ± 0.002 Å
α	90°
β	118.076 ± 0.002°
γ	90°
Cell volume	10018 ± 1.6 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.078
Residual factor for significantly intense reflections	0.0611
Weighted residual factors for significantly intense reflections	0.1537
Weighted residual factors for all reflections included in the refinement	0.1687
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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