Crystallography Open Database

Information card for entry 7123837

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Structure parameters

Chemical name	compound 4
Formula	C28 H16
Calculated formula	C28 H16
Title of publication	An Axially Chiral 1,1′-Biazulene and Its π-Extended Derivative: Synthesis, Structures and Properties
Authors of publication	Chaolumen, Chaolumen; Ito, Hideto; Itami, Kenichiro
Journal of publication	Chemical Communications
Year of publication	2019
a	19.4033 ± 0.0007 Å
b	5.3757 ± 0.0002 Å
c	15.7108 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1638.74 ± 0.11 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	2
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.038
Residual factor for significantly intense reflections	0.0318
Weighted residual factors for significantly intense reflections	0.072
Weighted residual factors for all reflections included in the refinement	0.075
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
301860 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure.	7123837.cif
216983	2019-07-13	cif/ Adding structures of 7123836, 7123837, 7123838 via cif-deposit CGI script.	7123837.cif