Crystallography Open Database

Information card for entry 4038266

Preview

Coordinates	4038266.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H80 Cl2 N8 O7
Calculated formula	C58 H80 Cl2 N8 O7
Title of publication	How an Eight-Membered Ring Alters the Rhodamine Chromophore.
Authors of publication	Poronik, Yevgen M.; Ambicki, Filip; Tseng, Sheng-Ming; Chou, Pi-Tai; Deperasińska, Irena; Gryko, Daniel T.
Journal of publication	The Journal of organic chemistry
Year of publication	2020
Journal volume	85
Journal issue	9
Pages of publication	5973 - 5980
a	9.5119 ± 0.0014 Å
b	12.606 ± 0.002 Å
c	13.674 ± 0.002 Å
α	74.681 ± 0.01°
β	75.133 ± 0.009°
γ	80.617 ± 0.01°
Cell volume	1520.4 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.1809
Residual factor for significantly intense reflections	0.1471
Weighted residual factors for significantly intense reflections	0.3731
Weighted residual factors for all reflections included in the refinement	0.4035
Goodness-of-fit parameter for all reflections included in the refinement	1.516
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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