Crystallography Open Database

Information card for entry 7210966

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Structure parameters

Formula	C14 H15 Cl N2 O
Calculated formula	C14 H15 Cl N2 O
SMILES	c1cccc2[nH+]c3ccccc3c(c12)N.[Cl-].OC
Title of publication	Solvent-bridged frameworks of hydrogen bonds in crystals of 9-aminoacridinium halides
Authors of publication	Trzybiński, Damian; Sikorski, Artur
Journal of publication	CrystEngComm
Year of publication	2013
Journal volume	15
Journal issue	34
Pages of publication	6808
a	7.0907 ± 0.001 Å
b	9.6958 ± 0.0009 Å
c	10.6145 ± 0.0012 Å
α	98.732 ± 0.009°
β	101.034 ± 0.011°
γ	110.132 ± 0.011°
Cell volume	653.46 ± 0.15 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0507
Residual factor for significantly intense reflections	0.0407
Weighted residual factors for significantly intense reflections	0.1067
Weighted residual factors for all reflections included in the refinement	0.1146
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
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.	7210966.cif
180440	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 7/21/09.	7210966.cif
90164	2013-11-17	cif/ Adding structures of 7210963, 7210964, 7210965, 7210966, 7210967, 7210968, 7210969, 7210970 via cif-deposit CGI script.	7210966.cif