Crystallography Open Database

Information card for entry 7120701

7120700 << 7120701 >> 7120702

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Structure parameters

Formula	C52 H42 I2 P2
Calculated formula	C52 H42 I2 P2
SMILES	c1(c2ccccc2c(c2c1cccc2)c1ccccc1[P+](C)(c1ccccc1)c1ccccc1)c1ccccc1[P+](C)(c1ccccc1)c1ccccc1.[I-].[I-]
Title of publication	Copper-mediated phospha-annulation to attain water-soluble polycyclic luminophores
Authors of publication	Belyaev, Andrey; Chen, Yi-Ting; Su, Shih-Hao; Tseng, Yu-Jui; Karttunen, Antti J.; Tunik, Sergey P.; Chou, Pi-Tai; Koshevoy, Igor O.
Journal of publication	Chem. Commun.
Year of publication	2017
a	25.6523 ± 0.0009 Å
b	12.2403 ± 0.0005 Å
c	13.5209 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	4245.5 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.0463
Residual factor for significantly intense reflections	0.034
Weighted residual factors for significantly intense reflections	0.0734
Weighted residual factors for all reflections included in the refinement	0.0772
Goodness-of-fit parameter for all reflections included in the refinement	1.112
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.	7120701.cif
201191	2017-09-23	cif/ Adding structures of 7120701 via cif-deposit CGI script.	7120701.cif