Crystallography Open Database

Information card for entry 7209522

7209521 << 7209522 >> 7209523

Preview

Coordinates	7209522.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C172.5 H71.5 Br3.5 N8 O1.5
Calculated formula	C172.5 H71.5 Br3.5 N8 O1.5
Title of publication	Highly deformed phthalocyanine as a suitable scaffold for pristine fullerenes
Authors of publication	Shimizu, Soji; Miura, Akito; Kobayashi, Nagao
Journal of publication	CrystEngComm
Year of publication	2013
Journal volume	15
Journal issue	19
Pages of publication	3759
a	15.5528 ± 0.0007 Å
b	26.013 ± 0.0012 Å
c	27.1199 ± 0.0012 Å
α	90°
β	93.28 ± 0.002°
γ	90°
Cell volume	10954.1 ± 0.9 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0549
Residual factor for significantly intense reflections	0.0534
Weighted residual factors for significantly intense reflections	0.1294
Weighted residual factors for all reflections included in the refinement	0.1305
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7209522.cif
86011	2013-05-09	cif/ Adding structures of 7209521, 7209522 via cif-deposit CGI script.	7209522.cif