Crystallography Open Database

Information card for entry 4032554

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Coordinates	4032554.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C84 H80 N6 O8
Calculated formula	C84 H80 N6 O8
Title of publication	Synthesis and Structure of 3,3-Dimethylindoline Squaraine Rotaxanes.
Authors of publication	Jarvis, Tia S.; Collins, Carleton G.; Dempsey, Janel M.; Oliver, Allen G.; Smith, Bradley D.
Journal of publication	The Journal of organic chemistry
Year of publication	2017
Journal volume	82
Journal issue	11
Pages of publication	5819 - 5825
a	10.9997 ± 0.0005 Å
b	25.0507 ± 0.0012 Å
c	13.0048 ± 0.0006 Å
α	90°
β	112.42 ± 0.003°
γ	90°
Cell volume	3312.6 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0896
Residual factor for significantly intense reflections	0.0779
Weighted residual factors for significantly intense reflections	0.2227
Weighted residual factors for all reflections included in the refinement	0.2358
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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