Crystallography Open Database

Information card for entry 7227255

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Structure parameters

Formula	C22 H26 N4 O2
Calculated formula	C22 H26 N4 O2
SMILES	CN1[C@H](C(=Nc2ccccc12)C1=Nc2ccccc2N(C)[C@@H]1OCC)OCC
Title of publication	A platform with connections in many directions - further remarkable facets to the multifaceted methylbiquinoxen dication.
Authors of publication	Leblanc, Nicolas; Genovese, Damiano; De Cola, Luisa; Powell, Annie K.
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2017
Journal volume	19
Journal issue	10
Pages of publication	6981 - 6988
a	8.829 ± 0.0011 Å
b	11.313 ± 0.0016 Å
c	10.403 ± 0.0013 Å
α	90°
β	107.834 ± 0.009°
γ	90°
Cell volume	989.1 ± 0.2 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.0622
Residual factor for significantly intense reflections	0.0379
Weighted residual factors for significantly intense reflections	0.0968
Weighted residual factors for all reflections included in the refinement	0.1075
Goodness-of-fit parameter for all reflections included in the refinement	0.927
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7227255.cif
195185	2017-04-05	cif/ Updating files of 7227252, 7227253, 7227254, 7227255 Original log message: Adding full bibliography for 7227252--7227255.cif.	7227255.cif
189024	2016-12-09	cif/ Adding structures of 7227252, 7227253, 7227254, 7227255 via cif-deposit CGI script.	7227255.cif