Crystallography Open Database

Information card for entry 8107467

Preview

Coordinates	8107467.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H21 N O4
Calculated formula	C27 H21 N O4
SMILES	O=N(=O)c1ccc(cc1)C(=O)OCCCCc1c2c3c(cc1)ccc1c3c(cc2)ccc1
Title of publication	The crystal structure of 4-(pyren-1-yl)butyl-4-nitrobenzoate, C27H21NO4
Authors of publication	Barrientos, Claudio; Squella, Juan Arturo; Moris, Silvana
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2023
Journal volume	238
Journal issue	3
Pages of publication	459 - 461
a	7.3476 ± 0.0002 Å
b	7.4894 ± 0.0002 Å
c	20.5137 ± 0.0005 Å
α	89.33 ± 0.001°
β	79.707 ± 0.001°
γ	67.522 ± 0.001°
Cell volume	1024.31 ± 0.05 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 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	0.0727
Residual factor for significantly intense reflections	0.0536
Weighted residual factors for significantly intense reflections	0.1613
Weighted residual factors for all reflections included in the refinement	0.1792
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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