Crystallography Open Database

Information card for entry 7217008

Preview

Coordinates	7217008.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H11.5 Br0.5 N O2
Calculated formula	C9 H11.5 Br0.5 N O2
SMILES	C(=O)([C@H](Cc1ccccc1)[NH3+])O.C(=O)([C@H](Cc1ccccc1)[NH3+])[O-].[Br-]
Title of publication	l-Phenylalaninel-phenylalaninium bromide ‒ a new nonlinear optical material
Authors of publication	Surekha, R.; Gunaseelan, R.; Sagayaraj, P.; Ambujam, K.
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	34
Pages of publication	7979
a	5.288 ± 0.0001 Å
b	31.171 ± 0.002 Å
c	11.312 ± 0.001 Å
α	90°
β	90.158 ± 0.002°
γ	90°
Cell volume	1864.6 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0799
Residual factor for significantly intense reflections	0.0578
Weighted residual factors for significantly intense reflections	0.1379
Weighted residual factors for all reflections included in the refinement	0.1475
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
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.	7217008.cif
121606	2014-08-08	cif/ Updating files of 7217008 Original log message: Adding full bibliography for 7217008.cif.	7217008.cif
118882	2014-07-02	cif/ Adding structures of 7217008 via cif-deposit CGI script.	7217008.cif