Crystallography Open Database

Information card for entry 1100265

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Coordinates	1100265.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(-)-(S,S)-1,3-bis(4-(4-Methylphenylsulfinyl)phenylamino)trimethinium bromide trihydrate
Formula	C29 H33 Br N2 O5 S2
Calculated formula	C29 H31 Br N2 O5 S2
Title of publication	Syntheses, Absolute Configurations, and UV/Vis Spectroscopic Properties of New Chiral Tri- and Pentamethinium Streptocyanine Dyes with 4-Aminophenyl 4-Methylphenyl Sulfoxide Endgroups
Authors of publication	Reichardt, Christian; Erfurt, Hans-Peter; Harms, Klaus; Schäfer, Gerhard
Journal of publication	European Journal of Organic Chemistry
Year of publication	2002
Journal volume	2002
Journal issue	3
Pages of publication	439 - 452
a	5.4024 ± 0.0004 Å
b	16.4819 ± 0.0013 Å
c	33.13 ± 0.018 Å
α	90°
β	91.4 ± 0.02°
γ	90°
Cell volume	2949.07 Å³
Ambient diffraction temperature	193 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for significantly intense reflections	4.78
Weighted residual factors for significantly intense reflections	4.78
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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