Crystallography Open Database

Information card for entry 4029773

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Coordinates	4029773.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C63 H97 N8 O6 P S
Calculated formula	C63 H97 N8 O6 P S
Title of publication	NMR studies of anion-induced conformational changes in diindolylureas and diindolylthioureas.
Authors of publication	Makuc, Damjan; Hiscock, Jennifer R.; Light, Mark E.; Gale, Philip A.; Plavec, Janez
Journal of publication	Beilstein journal of organic chemistry
Year of publication	2011
Journal volume	7
Pages of publication	1205 - 1214
a	11.3537 ± 0.0003 Å
b	15.5301 ± 0.0004 Å
c	18.6701 ± 0.0005 Å
α	81.989 ± 0.002°
β	76.082 ± 0.002°
γ	78.338 ± 0.001°
Cell volume	3115.09 ± 0.14 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1427
Residual factor for significantly intense reflections	0.0779
Weighted residual factors for significantly intense reflections	0.1773
Weighted residual factors for all reflections included in the refinement	0.2069
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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