Crystallography Open Database

Information card for entry 1545823

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Coordinates	1545823.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C77 H77 N6 O6
Calculated formula	C77 H77 N6 O6
Title of publication	Four- and five-component molecular solids: crystal engineering strategies based on structural inequivalence
Authors of publication	Mir, Niyaz A.; Dubey, Ritesh; Desiraju, Gautam R.
Journal of publication	IUCrJ
Year of publication	2016
Journal volume	3
Journal issue	2
Pages of publication	96 - 101
a	7.4914 ± 0.0003 Å
b	8.8265 ± 0.0004 Å
c	23.583 ± 0.001 Å
α	92.722 ± 0.001°
β	92.976 ± 0.001°
γ	91.626 ± 0.001°
Cell volume	1554.77 ± 0.11 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0917
Residual factor for significantly intense reflections	0.0545
Weighted residual factors for significantly intense reflections	0.1472
Weighted residual factors for all reflections included in the refinement	0.1641
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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