Crystallography Open Database

Information card for entry 2020572

2020571 << 2020572 >> 2020573

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Structure parameters

Chemical name	3,14-Dimethyl-2,6,13,17-tetraazapentacyclo[16.4.0.1^2,17^.1^6,13^.0^7,12^]tetracosane
Formula	C22 H40 N4
Calculated formula	C22 H40 N4
SMILES	C1N2[C@@H]3[C@H](CCCC3)N1[C@H](CCN1CN([C@H]3[C@H]1CCCC3)[C@@H](CC2)C)C
Title of publication	Spectroscopic characterization and molecular structure of 3,14-dimethyl-2,6,13,17-tetraazapentacyclo[16.4.0.1^2,17^.1^6,13^.0^7,12^]tetracosane
Authors of publication	Moon, Dohyun; Hong, Yong Pyo; Choi, Jong-Ha
Journal of publication	Acta Crystallographica Section C
Year of publication	2016
Journal volume	72
Journal issue	9
a	5.299 ± 0.0011 Å
b	9.072 ± 0.0018 Å
c	10.604 ± 0.002 Å
α	92.3 ± 0.03°
β	90.1 ± 0.03°
γ	99.61 ± 0.03°
Cell volume	502.18 ± 0.18 Å³
Cell temperature	101 ± 2 K
Ambient diffraction temperature	101 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0978
Residual factor for significantly intense reflections	0.0623
Weighted residual factors for significantly intense reflections	0.1628
Weighted residual factors for all reflections included in the refinement	0.189
Goodness-of-fit parameter for all reflections included in the refinement	0.972
Diffraction radiation wavelength	0.63001 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301801 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure.	2020572.cif 2020572.hkl
186035	2016-08-27	cif/ hkl/ Adding structures of 2020572 via cif-deposit CGI script.	2020572.cif 2020572.hkl