Crystallography Open Database

Information card for entry 4003287

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Structure parameters

Formula	C28 H19 N O
Calculated formula	C28 H19 N O
SMILES	c1(c2ccccc2c(c2ccccc12)OC)c1c2ccccc2nc2ccccc12
Title of publication	Discrete Self-Assembly and Functionality of Guest Molecules in an Organic Framework
Authors of publication	Ando, Shinji; Fukushima, Takanori; Yamaguchi, Takeo
Journal of publication	Chemistry of Materials
Year of publication	2016
Journal volume	28
Journal issue	16
Pages of publication	5847
a	23.9625 ± 0.0004 Å
b	12.8754 ± 0.0002 Å
c	12.4685 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	3846.87 ± 0.13 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0753
Residual factor for significantly intense reflections	0.0513
Weighted residual factors for significantly intense reflections	0.1428
Weighted residual factors for all reflections included in the refinement	0.1577
Goodness-of-fit parameter for all reflections included in the refinement	1.074
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301811 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/00/ Each referenced PubChem compound corresponds to the full crystal structure.	4003287.cif
231491	2019-11-22	cif/ Adding structures of 4003287 via cif-deposit CGI script.	4003287.cif