Crystallography Open Database

Information card for entry 7218505

Preview

Coordinates	7218505.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	9-tert-butylacridizinium bromide monohydrate
Formula	C17 H20 Br N O
Calculated formula	C17 H20 Br N O
SMILES	c1cccc2cc3cc(ccc3c[n+]12)C(C)(C)C.O.[Br-]
Title of publication	Solid-state photoreactivity of 9-substituted acridizinium bromide salts
Authors of publication	Stratford, Samuel A.; Arhangelskis, Mihails; Bučar, Dejan-Krešimir; Jones, William
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	47
Pages of publication	10830
a	18.08801 ± 0.00059 Å
b	12.04679 ± 0.00049 Å
c	7.2298 ± 0.00019 Å
α	90°
β	90°
γ	90°
Cell volume	1575.39 ± 0.09 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	5
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor R(I) for significantly intense reflections	0.021
Goodness-of-fit parameter for all reflections	2.552
Method of determination	powder diffraction
Diffraction radiation wavelength	1.5406 Å
Diffraction radiation type	CuKα~1~
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7218505.cif
128363	2014-12-06	cif/ Updating files of 7218498, 7218499, 7218500, 7218501, 7218502, 7218503, 7218504, 7218505 Original log message: Adding full bibliography for 7218498--7218505.cif.	7218505.cif
125444	2014-10-16	cif/ Adding structures of 7218498, 7218499, 7218500, 7218501, 7218502, 7218503, 7218504, 7218505 via cif-deposit CGI script.	7218505.cif