Crystallography Open Database

Information card for entry 4035976

Preview

Coordinates	4035976.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33.5 H29 Cl N2 O4.5
Calculated formula	C33.5 H29 Cl N2 O4.5
Title of publication	Indolizine-Cyanine Dyes: Near Infrared Emissive Cyanine Dyes with Increased Stokes Shifts.
Authors of publication	Gayton, Jacqueline; Autry, Shane A.; Meador, William; Parkin, Sean R.; Hill, Jr, Glake Alton; Hammer, Nathan I.; Delcamp, Jared H.
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	2
Pages of publication	687 - 697
a	11.2142 ± 0.0006 Å
b	25.3615 ± 0.0011 Å
c	11.4422 ± 0.0007 Å
α	90°
β	108.702 ± 0.002°
γ	90°
Cell volume	3082.4 ± 0.3 Å³
Cell temperature	90 ± 0.2 K
Ambient diffraction temperature	90 ± 0.2 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	0.061
Residual factor for significantly intense reflections	0.0509
Weighted residual factors for significantly intense reflections	0.1365
Weighted residual factors for all reflections included in the refinement	0.1436
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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