Crystallography Open Database

Information card for entry 7227668

Preview

Coordinates	7227668.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H22 N4 O8
Calculated formula	C38 H22 N4 O8
SMILES	c1(c2ccc(cc2)C(=O)O)nc2cc3c(cc2nc1c1ccc(cc1)C(=O)O)nc(c(n3)c1ccc(cc1)C(=O)O)c1ccc(cc1)C(=O)O
Title of publication	Precise Elucidations on Stacking Manners of Hydrogen-Bonded Two-Dimensional Organic Frameworks Composed of X-Shaped π-Conjugated Systems
Authors of publication	Hisaki, Ichiro; Affendy, Emilya N. Q.; Tohnai, Norimitsu
Journal of publication	CrystEngComm
Year of publication	2017
a	5.60869 ± 0.0001 Å
b	14.7726 ± 0.0004 Å
c	18.7946 ± 0.0005 Å
α	75.237 ± 0.002°
β	82.3657 ± 0.0018°
γ	88.599 ± 0.0019°
Cell volume	1492.4 ± 0.06 Å³
Cell temperature	113 K
Ambient diffraction temperature	113 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	0.0819
Residual factor for significantly intense reflections	0.0765
Weighted residual factors for significantly intense reflections	0.266
Weighted residual factors for all reflections included in the refinement	0.2723
Goodness-of-fit parameter for all reflections included in the refinement	1.107
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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