Crystallography Open Database

Information card for entry 3500076

Preview

Coordinates	3500076.cif
External links	PubChem

Structure parameters

Chemical name	trans-2,5,7,10-Tetra-azabicyclo(4.4.0)decane
Formula	C6 H14 N4
Calculated formula	C6 H14 N4
Title of publication	?
Authors of publication	Maldonado, Ana L.; Flores-Alamo, Marcos
Journal of publication	Personal communication to COD
Year of publication	2018
a	5.2771 ± 0.0014 Å
b	15.911 ± 0.003 Å
c	4.6211 ± 0.0012 Å
α	90°
β	108.58 ± 0.03°
γ	90°
Cell volume	367.78 ± 0.17 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	3
Space group number	12
Hermann-Mauguin space group symbol	C 1 2/m 1
Hall space group symbol	-C 2y
Residual factor for all reflections	0.07
Residual factor for significantly intense reflections	0.0578
Weighted residual factors for significantly intense reflections	0.1573
Weighted residual factors for all reflections included in the refinement	0.1747
Goodness-of-fit parameter for all reflections included in the refinement	1.08
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301810 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 3/ Each referenced PubChem compound corresponds to the full crystal structure.	3500076.cif
210964	2018-09-15	cif/ Updating files of 3500076 Original log message: Insert: _chemical_name_systematic ; trans-2,5,7,10-Tetra-azabicyclo(4.4.0)decane ;	3500076.cif
210963	2018-09-15	cif/ Adding structures of 3500076 via cif-deposit CGI script.	3500076.cif