Crystallography Open Database

Information card for entry 4505126

Preview

Coordinates	4505126.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	4-nitroaniline (S)-10-camphorsulfonic acid. 0.5 water
Formula	C96 H138 N12 O39 S6
Calculated formula	C96 H138 N12 O39 S6
Title of publication	Remote Functionalized Nonlinear Optical Chromophore: Optimal Assembly in Crystals for Second Harmonic Generation
Authors of publication	Prakash, M. Jaya; Radhakrishnan, T. P.
Journal of publication	Crystal Growth & Design
Year of publication	2005
Journal volume	5
Journal issue	5
Pages of publication	1831
a	29.2257 ± 0.0019 Å
b	6.6092 ± 0.0004 Å
c	29.855 ± 0.0019 Å
α	90°
β	108.838 ± 0.001°
γ	90°
Cell volume	5457.9 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	273 ± 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	0.0763
Residual factor for significantly intense reflections	0.0507
Weighted residual factors for significantly intense reflections	0.1132
Weighted residual factors for all reflections included in the refinement	0.1257
Goodness-of-fit parameter for all reflections included in the refinement	1.007
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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