Crystallography Open Database

Information card for entry 4022641

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Coordinates	4022641.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H44 N6 O3
Calculated formula	C37 H44 N6 O3
Title of publication	Synthesis and Stacked Conformations of Symmetrical and Unsymmetrical Oligo-ureas of Metaphenylenediamine
Authors of publication	Jonathan Clayden; Loïc Lemiègre; Madeleine Helliwell
Journal of publication	Journal of Organic Chemistry
Year of publication	2007
Journal volume	72
Pages of publication	2302 - 2308
a	7.989 ± 0.0005 Å
b	8.2057 ± 0.0005 Å
c	26.808 ± 0.0017 Å
α	87.394 ± 0.001°
β	88.309 ± 0.001°
γ	72.692 ± 0.001°
Cell volume	1675.86 ± 0.18 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0667
Residual factor for significantly intense reflections	0.0444
Weighted residual factors for significantly intense reflections	0.0979
Weighted residual factors for all reflections included in the refinement	0.1053
Goodness-of-fit parameter for all reflections included in the refinement	0.956
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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