Crystallography Open Database

Information card for entry 1545498

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Structure parameters

Chemical name	1,1'-{(1<i>E</i>,1'<i>E</i>)-[Octane-1,8-diylbis(azanylylidene)]bis(methanylylidene)}bis(naphthalen-2-ol) in the zwitterion form
Formula	C30 H32 N2 O2
Calculated formula	C30 H32 N2 O2
SMILES	O=C1/C(c2c(C=C1)cccc2)=C\NCCCCCCCCN/C=C1\C(=O)C=Cc2ccccc12
Title of publication	1,1'-{(1<i>E</i>,1'<i>E</i>)-[Octane-1,8-diylbis(azanylylidene)]bis(methanylylidene)}bis(naphthalen-2-ol) in the zwitterionic form
Authors of publication	Bendia, Sabrina; Ouari, Kamel; Karmazin, Lydia
Journal of publication	IUCrData
Year of publication	2017
Journal volume	2
Journal issue	2
Pages of publication	x170169
a	18.0993 ± 0.0012 Å
b	14.2646 ± 0.0009 Å
c	9.599 ± 0.0006 Å
α	90°
β	105.345 ± 0.001°
γ	90°
Cell volume	2389.9 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0749
Residual factor for significantly intense reflections	0.0525
Weighted residual factors for significantly intense reflections	0.1311
Weighted residual factors for all reflections included in the refinement	0.1464
Goodness-of-fit parameter for all reflections included in the refinement	1.126
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
193960 (current)	2017-03-05	cif/ hkl/ Adding structures of 1545498 via cif-deposit CGI script.	1545498.cif 1545498.hkl