Crystallography Open Database

Information card for entry 4024638

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Structure parameters

Formula	C90 H92 N12 O13
Calculated formula	C90 H90 N12 O13
SMILES	N(c1ccccc1)C(=O)c1nc2c(c(OCC(C)C)c1)ccc1c(OCC(C)C)cc(nc21)C(=O)Nc1ccccc1NC(=O)c1nc2c(c(OCC(C)C)c1)ccc1c(OCC(C)C)cc(nc21)C(=O)Nc1ccccc1NC(=O)c1nc2c(c(OCC(C)C)c1)ccc1c(OCC(C)C)cc(nc21)C(=O)Nc1ccccc1.O
Title of publication	Probing the Dynamic Environment-Associated Conformational Conversion from Secondary to Supersecondary Structures in Oligo(phenanthroline dicarboxamide)s
Authors of publication	Hai-Yu Hu; Wei Xue; Zhi-Qiang Hu; Jun-Feng Xiang; Chuan-Feng Chen; Sheng-Gui He
Journal of publication	Journal of Organic Chemistry
Year of publication	2009
Journal volume	74
Pages of publication	4949 - 4957
a	13.257 ± 0.003 Å
b	18.769 ± 0.004 Å
c	19.131 ± 0.004 Å
α	117.56 ± 0.03°
β	91.6 ± 0.03°
γ	103.68 ± 0.03°
Cell volume	4047.9 ± 1.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.2907
Residual factor for significantly intense reflections	0.1666
Weighted residual factors for significantly intense reflections	0.3297
Weighted residual factors for all reflections included in the refinement	0.3913
Goodness-of-fit parameter for all reflections included in the refinement	1.192
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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