Crystallography Open Database

Information card for entry 7120067

7120066 << 7120067 >> 7120068

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Structure parameters

Chemical name	(R,R)-4,6-Bis(1-(pyren-1-ylamino)propyl)dibenzo[b,d]furan
Formula	C50 H38 N2 O
Calculated formula	C50 H38 N2 O
SMILES	o1c2c(cccc2c2cccc(c12)[C@H](Nc1ccc2ccc3cccc4ccc1c2c34)CC)[C@H](Nc1ccc2ccc3cccc4ccc1c2c34)CC
Title of publication	Concentration-dependent circularly polarized luminescence (CPL) of chiral N,N’-dipyrenyldiamines: sign-inverted CPL switching between the monomer and excimer region under retention of the monomer emission for the photoluminescence
Authors of publication	Ito, Suguru; Ikeda, Kengo; Nakanishi, Shoma; Imai, Yoshitane; Asami, Masatoshi
Journal of publication	Chem. Commun.
Year of publication	2017
a	10.11 ± 0.005 Å
b	11.948 ± 0.005 Å
c	29.299 ± 0.014 Å
α	90°
β	90°
γ	90°
Cell volume	3539 ± 3 Å³
Cell temperature	223 K
Ambient diffraction temperature	223 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1303
Residual factor for significantly intense reflections	0.0834
Weighted residual factors for significantly intense reflections	0.142
Weighted residual factors for all reflections included in the refinement	0.1639
Goodness-of-fit parameter for all reflections included in the refinement	1.114
Diffraction radiation wavelength	0.71075 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.	7120067.cif
195947	2017-05-04	cif/ Adding structures of 7120067, 7120068 via cif-deposit CGI script.	7120067.cif