Crystallography Open Database

Information card for entry 4038793

Preview

Coordinates	4038793.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H44 N4 O
Calculated formula	C47 H44 N4 O
Title of publication	Chiroptical Properties of Indolenine Squaraines with a Stereogenic Center at Close Proximity.
Authors of publication	Selby, Joshua; Holzapfel, Marco; Lombe, Blaise Kimbadi; Schmidt, David; Krause, Ana-Maria; Würthner, Frank; Bringmann, Gerhard; Lambert, Christoph
Journal of publication	The Journal of organic chemistry
Year of publication	2020
Journal volume	85
Journal issue	19
Pages of publication	12227 - 12242
a	9.5514 ± 0.0013 Å
b	10.8418 ± 0.0015 Å
c	18.966 ± 0.003 Å
α	90°
β	102.372 ± 0.005°
γ	90°
Cell volume	1918.4 ± 0.5 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0377
Residual factor for significantly intense reflections	0.0368
Weighted residual factors for significantly intense reflections	0.1009
Weighted residual factors for all reflections included in the refinement	0.1019
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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