Crystallography Open Database

Information card for entry 7217450

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Structure parameters

Formula	C35 H36 Cl2 N4 O
Calculated formula	C35 H36 Cl2 N4 O
Title of publication	Tröger's base quasiracemates and crystal packing tendencies
Authors of publication	Cross, Jacob T.; Rossi, Nicholas A.; Serafin, Mateusz; Wheeler, Kraig A.
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	31
Pages of publication	7251
a	24.1816 ± 0.0006 Å
b	10.4269 ± 0.0003 Å
c	11.7456 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2961.53 ± 0.14 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.0553
Residual factor for significantly intense reflections	0.0399
Weighted residual factors for significantly intense reflections	0.0911
Weighted residual factors for all reflections included in the refinement	0.0999
Goodness-of-fit parameter for all reflections included in the refinement	0.94
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7217450.cif
180505	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/74.	7217450.cif
121462	2014-08-06	cif/ Adding structures of 7217450, 7217451, 7217452, 7217453, 7217454, 7217455, 7217456, 7217457 via cif-deposit CGI script.	7217450.cif