Crystallography Open Database

Information card for entry 7210964

Preview

Coordinates	7210964.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H13 Br N2 O
Calculated formula	C13 H13 Br N2 O
SMILES	c1cccc2[nH+]c3ccccc3c(c12)N.[Br-].O
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	7.8111 ± 0.0003 Å
b	9.2247 ± 0.0004 Å
c	9.9092 ± 0.0004 Å
α	112.132 ± 0.004°
β	94.384 ± 0.003°
γ	105.209 ± 0.003°
Cell volume	625.84 ± 0.05 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	0.058
Residual factor for significantly intense reflections	0.0468
Weighted residual factors for significantly intense reflections	0.0929
Weighted residual factors for all reflections included in the refinement	0.0962
Goodness-of-fit parameter for all reflections included in the refinement	1.094
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
180440 (current)	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.	7210964.cif
90164	2013-11-17	cif/ Adding structures of 7210963, 7210964, 7210965, 7210966, 7210967, 7210968, 7210969, 7210970 via cif-deposit CGI script.	7210964.cif